smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C=C[C@@]36C=C[C@@H]3CCC[C@@]37C[N@@H+]76)[C@]4(C)[C@@]25CC1 ZINC000085548175 291145974 /nfs/dbraw/zinc/14/59/74/291145974.db2.gz OXRWCUHPRGULFS-GRAZQJEKSA-N 1 2 387.611 6.423 1 0 biogenic,in-vitro GKAFLO CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C=C[C@@]36C=C[C@@H]3CCC[C@@]37C[N@H+]76)[C@]4(C)[C@@]25CC1 ZINC000085548175 291145977 /nfs/dbraw/zinc/14/59/77/291145977.db2.gz OXRWCUHPRGULFS-GRAZQJEKSA-N 1 2 387.611 6.423 1 0 biogenic,in-vitro GKAFLO Fc1ccc([C@@H](c2c[nH]cc2-c2ccc(Cl)cc2Cl)n2cc[nH+]c2)cc1 ZINC000005974148 204160360 /nfs/dbraw/zinc/16/03/60/204160360.db2.gz YMZXYTOVMUCBFK-FQEVSTJZSA-N 1 2 386.257 5.962 1 0 GKAFLO CCC(=O)c1ccc2c(c1)/C(=C\[C@@H](C)C[NH+]1CCOCC1)c1ccccc1S2 ZINC000040511747 205067257 /nfs/dbraw/zinc/06/72/57/205067257.db2.gz YKRUGMKICBRHBC-LCJWNIEWSA-N 1 2 393.552 5.144 1 0 GKAFLO Clc1ccc(Nc2ccc(C[N@@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040954850 205075101 /nfs/dbraw/zinc/07/51/01/205075101.db2.gz RFYRPEFHYAKDDB-OAQYLSRUSA-N 1 2 379.891 5.052 1 0 GKAFLO Clc1ccc(Nc2ccc(C[N@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040954850 205075104 /nfs/dbraw/zinc/07/51/04/205075104.db2.gz RFYRPEFHYAKDDB-OAQYLSRUSA-N 1 2 379.891 5.052 1 0 GKAFLO CCCOc1ccc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)c(C(C)=O)c1 ZINC000040980231 205076481 /nfs/dbraw/zinc/07/64/81/205076481.db2.gz GNGDDCLHRRIVQQ-UHFFFAOYSA-N 1 2 381.428 5.036 1 0 GKAFLO COC(=O)c1ccc2[nH+]c(C3CCCCC3)c(Cc3cccc(Cl)c3)n2c1 ZINC000072141223 205308050 /nfs/dbraw/zinc/30/80/50/205308050.db2.gz BGZURLLUEYMJKN-UHFFFAOYSA-N 1 2 382.891 5.413 3 0 GKAFLO Cc1ccc(Cc2c(C(C)(C)C)[nH+]c3cc(C)c(Br)c(C)n32)cc1 ZINC000072139466 205308756 /nfs/dbraw/zinc/30/87/56/205308756.db2.gz KVZQGTFDNMLNIO-UHFFFAOYSA-N 1 2 385.349 5.910 3 0 GKAFLO CCCC[C@@H]1c2c(N)c3c([nH+]c2Oc2c4ccccc4oc(=O)c21)CCCC3 ZINC000096284180 211331916 /nfs/dbraw/zinc/33/19/16/211331916.db2.gz XSENQSLYGBWOAD-OAHLLOKOSA-N 1 2 376.456 5.077 1 0 GKAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3ccc(Oc4cccc(Cl)c4)cc3)c12 ZINC000095581803 211280576 /nfs/dbraw/zinc/28/05/76/211280576.db2.gz LQCHTDOCXBQPTB-UHFFFAOYSA-N 1 2 390.874 5.692 1 0 GKAFLO Cc1cn(-c2ccc(Nc3ncc4c(n3)[C@H](c3ccccc3)CCC4)cc2F)c[nH+]1 ZINC000095577752 211278605 /nfs/dbraw/zinc/27/86/05/211278605.db2.gz VAEPTMFZLOSQAV-FQEVSTJZSA-N 1 2 399.473 5.322 1 0 GKAFLO Cc1cc2[nH+]c(-c3ccccc3)c(CC3CCCCC3)n2c(C)c1Br ZINC000095568976 211277922 /nfs/dbraw/zinc/27/79/22/211277922.db2.gz OYTYFKZJBBEZRM-UHFFFAOYSA-N 1 2 397.360 6.503 3 0 GKAFLO Cc1cc(Br)cn2c(Cc3cccc(F)c3)c(-c3ccccc3)[nH+]c12 ZINC000072134912 211074002 /nfs/dbraw/zinc/07/40/02/211074002.db2.gz IOABWBUTZSYNDP-UHFFFAOYSA-N 1 2 395.275 5.802 3 0 GKAFLO Nc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)cc1 ZINC000026665012 207318391 /nfs/dbraw/zinc/31/83/91/207318391.db2.gz CKSSJMQIIJQZNV-HXUWFJFHSA-N 1 2 383.282 5.405 1 0 GKAFLO Cc1cc(Br)cn2c(Cc3ccccc3)c(-c3ccccc3)[nH+]c12 ZINC000095569094 208235068 /nfs/dbraw/zinc/23/50/68/208235068.db2.gz LUBNLXFIXLPPKO-UHFFFAOYSA-N 1 2 377.285 5.663 3 0 GKAFLO Cc1cc(Br)cn2c(Cc3ccsc3)c(C3CCCCC3)[nH+]c12 ZINC000095599362 208238164 /nfs/dbraw/zinc/23/81/64/208238164.db2.gz USEUVOKJZZJZBE-UHFFFAOYSA-N 1 2 389.362 6.105 3 0 GKAFLO CCn1ccc2cc(Br)cc([C@H](c3ccc(F)cc3)n3cc[nH+]c3)c21 ZINC000013489559 221270049 /nfs/dbraw/zinc/27/00/49/221270049.db2.gz QEGXHDVCAQEWGE-IBGZPJMESA-N 1 2 398.279 5.397 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3cc(Cl)ccc3[C@@H]2C)c1C ZINC000064539994 136156868 /nfs/dbraw/zinc/15/68/68/136156868.db2.gz VFJJRMVHIDLAFW-INIZCTEOSA-N 1 2 395.909 5.600 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3ccc(F)cc3[C@H]2C)c1C ZINC000064539993 136156960 /nfs/dbraw/zinc/15/69/60/136156960.db2.gz MOISUMMBYUTEMM-MRXNPFEDSA-N 1 2 379.454 5.086 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3ccc(Cl)cc3[C@@H]2C)c1C ZINC000064540816 136156962 /nfs/dbraw/zinc/15/69/62/136156962.db2.gz KPVDPYDICOXSEX-INIZCTEOSA-N 1 2 395.909 5.600 1 0 GKAFLO O=C(Nc1ccc2[nH]c3c[nH+]c(NCc4ccccc4)cc3c2c1)c1ccccc1 ZINC000095556976 222354390 /nfs/dbraw/zinc/35/43/90/222354390.db2.gz VSLGKSNNFXYRDP-UHFFFAOYSA-N 1 2 392.462 5.581 1 0 GKAFLO CC(C)C(=O)Nc1cc(Cl)cc2c3cc(NCc4ccccc4)[nH+]cc3[nH]c21 ZINC000095556979 222354911 /nfs/dbraw/zinc/35/49/11/222354911.db2.gz VOMIZVIHXNCPKE-UHFFFAOYSA-N 1 2 392.890 5.576 1 0 GKAFLO Cc1cccc(Cl)c1Nc1nc2ccc(Br)cc2n2c[nH+]cc12 ZINC000013860307 210094395 /nfs/dbraw/zinc/09/43/95/210094395.db2.gz IXGNTCKROIDMET-UHFFFAOYSA-N 1 2 387.668 5.350 1 0 GKAFLO Cc1nn2c(nc(C)cc2N[C@@H](C)CCC(C)C)c1-c1c[nH+]c(N(C)C)cc1C ZINC000013583137 210071173 /nfs/dbraw/zinc/07/11/73/210071173.db2.gz DHQSNGINXKFVRT-INIZCTEOSA-N 1 2 394.567 5.019 1 0 GKAFLO Cc1c([C@H](C)n2cc[nH+]c2)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000003648584 209450305 /nfs/dbraw/zinc/45/03/05/209450305.db2.gz DDZSWZZYZXUQHG-HNNXBMFYSA-N 1 2 394.316 5.566 1 0 GKAFLO COc1cc2[nH+]ccc(Oc3ccccc3C(=O)c3ccccc3)c2cc1OC ZINC000013859462 209234243 /nfs/dbraw/zinc/23/42/43/209234243.db2.gz IKWYJDFTNMSTAW-UHFFFAOYSA-N 1 2 385.419 5.275 1 0 GKAFLO Cc1cc(Oc2cc[nH+]c(Nc3ccc(F)cc3)c2)c(-c2ccccn2)nc1C ZINC000045284167 205093769 /nfs/dbraw/zinc/09/37/69/205093769.db2.gz GEDJWDMJHOZAHV-UHFFFAOYSA-N 1 2 386.430 5.830 1 0 GKAFLO COc1ncccc1-c1cc(-c2[nH]c(C)c(C)[nH+]2)cc(-c2c(C)cccc2C)c1 ZINC000045364674 205096319 /nfs/dbraw/zinc/09/63/19/205096319.db2.gz BTZNGQPEARHVGJ-UHFFFAOYSA-N 1 2 383.495 6.048 1 0 GKAFLO Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CC[N@H+]2Cc2ccccc2)c1 ZINC000049802867 205130187 /nfs/dbraw/zinc/13/01/87/205130187.db2.gz ZZWKDJKIXYXAOD-DEOSSOPVSA-N 1 2 388.898 5.675 1 0 GKAFLO Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CC[N@@H+]2Cc2ccccc2)c1 ZINC000049802867 205130190 /nfs/dbraw/zinc/13/01/90/205130190.db2.gz ZZWKDJKIXYXAOD-DEOSSOPVSA-N 1 2 388.898 5.675 1 0 GKAFLO Cc1[nH]c2ccccc2c1[C@H](Nc1ccc([NH+](C)C)cc1)c1ccccc1Cl ZINC000084671962 205396823 /nfs/dbraw/zinc/39/68/23/205396823.db2.gz HIZIBVCJGAJFLN-XMMPIXPASA-N 1 2 389.930 6.397 1 0 GKAFLO Cc1ccc(-c2[nH+]c3cc(C)c(Br)c(C)n3c2CC(C)(C)C)cc1 ZINC000072141880 211073731 /nfs/dbraw/zinc/07/37/31/211073731.db2.gz PUFWRAYVAALRTK-UHFFFAOYSA-N 1 2 385.349 6.278 3 0 GKAFLO COc1ccc2cnc(Nc3ccc([NH+]4CCCCC4)cc3)nc2c1C(C)C ZINC000014945386 207032911 /nfs/dbraw/zinc/03/29/11/207032911.db2.gz ZSJPNTIUGSZAOV-UHFFFAOYSA-N 1 2 376.504 5.496 1 0 GKAFLO Oc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)cc1 ZINC000026658865 207317918 /nfs/dbraw/zinc/31/79/18/207317918.db2.gz XLPKSIDATCAANT-FQEVSTJZSA-N 1 2 384.266 5.528 1 0 GKAFLO Cc1cc(Nc2ccc(OCc3ccccc3)cc2)c2c3n[nH]cc3ccc2[nH+]1 ZINC000028769657 207347607 /nfs/dbraw/zinc/34/76/07/207347607.db2.gz BLJJSBWAEYNYIU-UHFFFAOYSA-N 1 2 380.451 5.742 1 0 GKAFLO Cc1ccc([C@@H](c2cn(C)cc2-c2ccc(Cl)c(Cl)c2)n2cc[nH+]c2)cc1 ZINC000028468560 207341863 /nfs/dbraw/zinc/34/18/63/207341863.db2.gz PHIHTFFSOKZWGQ-QFIPXVFZSA-N 1 2 396.321 6.142 1 0 GKAFLO Cc1ccccc1Oc1nc(Nc2ccc3[nH]c[nH+]c3c2)ncc1C(F)(F)F ZINC000028523711 207342198 /nfs/dbraw/zinc/34/21/98/207342198.db2.gz OJYMJRMZUJZHJH-UHFFFAOYSA-N 1 2 385.349 5.216 1 0 GKAFLO Cc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccc(Cl)cc3Cl)O2)cc1 ZINC000028767221 210534553 /nfs/dbraw/zinc/53/45/53/210534553.db2.gz MRPWXQFXELFBHC-VQTJNVASSA-N 1 2 389.282 5.139 1 0 GKAFLO Cc1[nH+]ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c21 ZINC000095557479 208232098 /nfs/dbraw/zinc/23/20/98/208232098.db2.gz RRSQKKMTIRLMGU-UHFFFAOYSA-N 1 2 378.475 6.125 1 0 GKAFLO Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)nc2)c[nH+]1 ZINC000095573249 208235218 /nfs/dbraw/zinc/23/52/18/208235218.db2.gz SBMTYDPNLHAVKD-UHFFFAOYSA-N 1 2 398.445 5.012 1 0 GKAFLO Nc1[nH+]nc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl ZINC000013580571 221274346 /nfs/dbraw/zinc/27/43/46/221274346.db2.gz AYSYJODTJVPFIF-UHFFFAOYSA-N 1 2 384.870 5.535 1 0 GKAFLO Cc1ccc2c(c1)[C@@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064549303 136156987 /nfs/dbraw/zinc/15/69/87/136156987.db2.gz HLEQFPVGXRWYLL-GOSISDBHSA-N 1 2 375.491 5.255 1 0 GKAFLO Cc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)[C@@H]2C ZINC000064548995 136157000 /nfs/dbraw/zinc/15/70/00/136157000.db2.gz QCEYMVUGPQFCJR-GOSISDBHSA-N 1 2 375.491 5.255 1 0 GKAFLO COc1cccc2c1[C@](CC1CCOCC1)(c1ccc(Cl)cc1)n1cc[nH+]c1-2 ZINC000072110790 222207391 /nfs/dbraw/zinc/20/73/91/222207391.db2.gz PKDQCAGZDKVVNX-QHCPKHFHSA-N 1 2 394.902 5.134 1 0 GKAFLO Fc1cccc(Cc2c(C3CCCCC3)[nH+]c3ccc(Br)cn32)c1 ZINC000072141304 222211231 /nfs/dbraw/zinc/21/12/31/222211231.db2.gz WOSNEEAJRDUYNN-UHFFFAOYSA-N 1 2 387.296 5.874 3 0 GKAFLO CC[C@@H](c1[nH]c2ccccc2[nH+]1)n1c2ccccc2nc(-c2cccs2)c1=O ZINC000095565508 222356527 /nfs/dbraw/zinc/35/65/27/222356527.db2.gz HWLOQRIYWDIJRL-KRWDZBQOSA-N 1 2 386.480 5.001 3 0 GKAFLO Cc1cc2[nH+]c(C(C)(C)C)c(Cc3cccc(F)c3)n2c(C)c1Br ZINC000095566802 222356834 /nfs/dbraw/zinc/35/68/34/222356834.db2.gz WDGXFNSWCFJDGN-UHFFFAOYSA-N 1 2 389.312 5.741 3 0 GKAFLO Clc1sccc1CO[C@@H]1c2cc(Cl)ccc2S[C@@H]1Cn1cc[nH+]c1 ZINC000013775759 210089849 /nfs/dbraw/zinc/08/98/49/210089849.db2.gz VXGIGUYAXAYKAM-HZPDHXFCSA-N 1 2 397.352 5.684 1 0 GKAFLO Clc1ccc(CO[C@H]2c3c(cccc3Cl)S[C@H]2Cn2cc[nH+]c2)cc1 ZINC000013775779 210089200 /nfs/dbraw/zinc/08/92/00/210089200.db2.gz ZLFCVNJWYMBCPC-PKOBYXMFSA-N 1 2 391.323 5.622 1 0 GKAFLO CCCc1[nH+]c2c(cccc2C)n1Cc1ccc(OC(C)(C)C(=O)OCC)cc1 ZINC000045254124 205094677 /nfs/dbraw/zinc/09/46/77/205094677.db2.gz BAPKLCUYMABXMZ-UHFFFAOYSA-N 1 2 394.515 5.066 1 0 GKAFLO CCCCc1ccc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)c(C(C)=O)c1 ZINC000040846049 205072923 /nfs/dbraw/zinc/07/29/23/205072923.db2.gz JBVUUGYZJPXUEU-UHFFFAOYSA-N 1 2 379.456 5.590 1 0 GKAFLO Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(-c4[nH]cc[nH+]4)cc3)cc2)cc1 ZINC000049807954 205130943 /nfs/dbraw/zinc/13/09/43/205130943.db2.gz NIKIGCZWNSJKII-UHFFFAOYSA-N 1 2 384.439 5.821 1 0 GKAFLO Clc1ccc(-c2c[nH]cc2[C@@H](c2cccc3ccccc32)n2cc[nH+]c2)cc1 ZINC000005975001 206294852 /nfs/dbraw/zinc/29/48/52/206294852.db2.gz MFLFXULGUYILBI-XMMPIXPASA-N 1 2 383.882 6.323 1 0 GKAFLO Cc1ccc(Cc2c(C3CCCCC3)[nH+]c3ccc(Br)cn32)cc1 ZINC000072139563 211074194 /nfs/dbraw/zinc/07/41/94/211074194.db2.gz HZURUZKHOLUBAY-UHFFFAOYSA-N 1 2 383.333 6.044 3 0 GKAFLO Oc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)cc1 ZINC000026658860 207318224 /nfs/dbraw/zinc/31/82/24/207318224.db2.gz XLPKSIDATCAANT-HXUWFJFHSA-N 1 2 384.266 5.528 1 0 GKAFLO CC[C@H](C)SC(Cn1cc[nH+]c1)(S[C@@H](C)CC)c1ccc2ccccc2c1 ZINC000027854220 207332375 /nfs/dbraw/zinc/33/23/75/207332375.db2.gz ZOTJMZZHSYXLMW-OALUTQOASA-N 1 2 398.641 6.953 1 0 GKAFLO Cc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccc(Cl)cc3Cl)O2)cc1 ZINC000028767220 207348473 /nfs/dbraw/zinc/34/84/73/207348473.db2.gz MRPWXQFXELFBHC-PMACEKPBSA-N 1 2 389.282 5.139 1 0 GKAFLO CCn1cc([C@H](c2ccccc2)n2cc[nH+]c2)c2cc(Br)ccc21 ZINC000049069032 207706736 /nfs/dbraw/zinc/70/67/36/207706736.db2.gz ZHCFTAIJXUXUPH-FQEVSTJZSA-N 1 2 380.289 5.258 1 0 GKAFLO Cc1cn(-c2ccc(Nc3nc4c(s3)CCC[C@H]4c3ccccc3)cc2)c[nH+]1 ZINC000073196300 208034802 /nfs/dbraw/zinc/03/48/02/208034802.db2.gz IGZIDVMYUOUZCD-FQEVSTJZSA-N 1 2 386.524 5.849 1 0 GKAFLO CNc1cc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3cc(OC)ccc3c2)cc[nH+]1 ZINC000084654888 208096518 /nfs/dbraw/zinc/09/65/18/208096518.db2.gz SCSCTXMYHDUKBB-UHFFFAOYSA-N 1 2 386.499 5.640 1 0 GKAFLO CCCC[C@H]1c2c(N)c3c([nH+]c2Oc2c4ccccc4oc(=O)c21)CCCC3 ZINC000096284181 208302177 /nfs/dbraw/zinc/30/21/77/208302177.db2.gz XSENQSLYGBWOAD-HNNXBMFYSA-N 1 2 376.456 5.077 1 0 GKAFLO Clc1sccc1CO[C@@H]1c2c(cccc2Cl)S[C@@H]1Cn1cc[nH+]c1 ZINC000013775755 221288068 /nfs/dbraw/zinc/28/80/68/221288068.db2.gz ZFIUJMJADRRXKD-ZBFHGGJFSA-N 1 2 397.352 5.684 1 0 GKAFLO C[C@@H](Cc1ccccc1)n1c2ccccc2c2c1nc(-c1ccccc1)[nH+]c2N ZINC000013756614 221287059 /nfs/dbraw/zinc/28/70/59/221287059.db2.gz ZLDAYRVAIQOCCR-KRWDZBQOSA-N 1 2 378.479 5.637 1 0 GKAFLO Cc1ccc2c(c1)[C@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064549302 136156857 /nfs/dbraw/zinc/15/68/57/136156857.db2.gz HLEQFPVGXRWYLL-SFHVURJKSA-N 1 2 375.491 5.255 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3c(Cl)cccc3[C@H]2C)c1C ZINC000064528136 136156900 /nfs/dbraw/zinc/15/69/00/136156900.db2.gz DSZRNTGLDOPZIS-MRXNPFEDSA-N 1 2 395.909 5.600 1 0 GKAFLO Cc1cccc2c1[C@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064527967 136156912 /nfs/dbraw/zinc/15/69/12/136156912.db2.gz UOFNZSREUQBFSD-SFHVURJKSA-N 1 2 375.491 5.255 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2C[C@@H](C)c3ccccc3[C@@H]2C)c1C ZINC000064548376 136156984 /nfs/dbraw/zinc/15/69/84/136156984.db2.gz KQUCRNVKRZKEGX-QAPCUYQASA-N 1 2 375.491 5.508 1 0 GKAFLO Cc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)[C@H]2C ZINC000064548996 136156993 /nfs/dbraw/zinc/15/69/93/136156993.db2.gz QCEYMVUGPQFCJR-SFHVURJKSA-N 1 2 375.491 5.255 1 0 GKAFLO Cc1cc(Nc2ccc(OCc3ccccc3)cc2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214846 221887812 /nfs/dbraw/zinc/88/78/12/221887812.db2.gz SOQVLGIABBCYEO-UHFFFAOYSA-N 1 2 380.451 5.742 1 0 GKAFLO Cc1n[nH]c(C)c1-c1c[nH+]c(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1 ZINC000072178222 222217148 /nfs/dbraw/zinc/21/71/48/222217148.db2.gz IRXCSICESJPHTO-SNVBAGLBSA-N 1 2 395.265 5.257 1 0 GKAFLO CCCc1c(-c2ccccc2Br)[nH+]cn1Cc1ccccc1OC ZINC000095565654 222355898 /nfs/dbraw/zinc/35/58/98/222355898.db2.gz AQSJLFTUAOHZLL-UHFFFAOYSA-N 1 2 385.305 5.322 3 0 GKAFLO Cc1cc2[nH+]c(C3CCCCC3)c(Cc3ccccc3)n2c(C)c1Br ZINC000095568310 222356482 /nfs/dbraw/zinc/35/64/82/222356482.db2.gz JIRIXEDRTQPZEB-UHFFFAOYSA-N 1 2 397.360 6.352 3 0 GKAFLO Cc1cc2[nH+]c(C(C)(C)C)c(Cc3ccsc3)n2c(C)c1Br ZINC000095568336 222356498 /nfs/dbraw/zinc/35/64/98/222356498.db2.gz GJRWBIRHYPCFKZ-UHFFFAOYSA-N 1 2 377.351 5.663 3 0 GKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3cccnc3)c2)[nH]1 ZINC000040933560 581098410 /nfs/dbraw/zinc/09/84/10/581098410.db2.gz VWNPCLVIVGWXHL-UHFFFAOYSA-N 1 2 391.475 5.007 1 0 GKAFLO CC(C)c1[nH+]c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013652469 210076245 /nfs/dbraw/zinc/07/62/45/210076245.db2.gz VCIBQIDHNRQVPT-UHFFFAOYSA-N 1 2 394.482 5.055 1 0 GKAFLO COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@@H](n2cc[nH+]c2)CCC1(C)C ZINC000011687481 209879138 /nfs/dbraw/zinc/87/91/38/209879138.db2.gz LEOKNFOQHCUMCU-PLXWYQKNSA-N 1 2 380.532 5.739 1 0 in-vivo GKAFLO Clc1ccc(-c2c[nH]cc2[C@H](c2ccc(-n3cccc3)cc2)n2cc[nH+]c2)cc1 ZINC000005940452 204158545 /nfs/dbraw/zinc/15/85/45/204158545.db2.gz CMMKCUQOYJBNPV-DEOSSOPVSA-N 1 2 398.897 5.960 1 0 GKAFLO Cc1cc(Br)cn2c(CC(C)(C)C)c(-c3cccc(Cl)c3)[nH+]c12 ZINC000072136877 205307967 /nfs/dbraw/zinc/30/79/67/205307967.db2.gz UBWQZPNQRYFHSH-UHFFFAOYSA-N 1 2 391.740 6.314 3 0 GKAFLO Cc1cc2[nH+]c(-c3ccccc3)c(Cc3ccccc3)n2c(C)c1Br ZINC000072136625 205308422 /nfs/dbraw/zinc/30/84/22/205308422.db2.gz KOZZHPOBKMTGIN-UHFFFAOYSA-N 1 2 391.312 5.971 3 0 GKAFLO Cc1[nH]c2ccccc2c1[C@@H](Nc1ccc([NH+](C)C)cc1)c1ccccc1Cl ZINC000084671963 205397748 /nfs/dbraw/zinc/39/77/48/205397748.db2.gz HIZIBVCJGAJFLN-DEOSSOPVSA-N 1 2 389.930 6.397 1 0 GKAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3ccc(Oc4ccccc4Cl)cc3)c12 ZINC000095585134 211281102 /nfs/dbraw/zinc/28/11/02/211281102.db2.gz BNPUFWWBTYQLOB-UHFFFAOYSA-N 1 2 390.874 5.692 1 0 GKAFLO COc1ccccc1CCn1c[nH+]c(-c2ccc(Br)cc2)c1C(C)C ZINC000095565641 211278027 /nfs/dbraw/zinc/27/80/27/211278027.db2.gz VCGDDNZRHXBNQV-UHFFFAOYSA-N 1 2 399.332 5.687 3 0 GKAFLO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Cc2ccccc2C(F)(F)F)cc1 ZINC000072136540 211072989 /nfs/dbraw/zinc/07/29/89/211072989.db2.gz YMTWQQKXWZSLSA-UHFFFAOYSA-N 1 2 380.413 6.228 3 0 GKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](c2cccs2)C1C(=O)OCC ZINC000026579207 207315975 /nfs/dbraw/zinc/31/59/75/207315975.db2.gz CCRZYBMHPJGDDX-DTBMRADHSA-N 1 2 397.496 5.087 1 0 GKAFLO CC[C@@H](C)SC(Cn1cc[nH+]c1)(S[C@H](C)CC)c1ccc2ccccc2c1 ZINC000027854225 207331711 /nfs/dbraw/zinc/33/17/11/207331711.db2.gz ZOTJMZZHSYXLMW-RTBURBONSA-N 1 2 398.641 6.953 1 0 GKAFLO COc1cc2[nH+]c(C)[nH]c2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1 ZINC000027181540 207324414 /nfs/dbraw/zinc/32/44/14/207324414.db2.gz VMXIUTUFHIFDKH-UHFFFAOYSA-N 1 2 393.393 5.133 1 0 GKAFLO Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cn2)c[nH+]1 ZINC000095572718 208234175 /nfs/dbraw/zinc/23/41/75/208234175.db2.gz XZGMRTZEDNSSBH-UHFFFAOYSA-N 1 2 398.445 5.012 1 0 GKAFLO CCCCCc1c(C(C)C)[nH+]c(C(C)C)c(CO)c1-c1ccc(F)c(F)c1 ZINC000013441082 221268128 /nfs/dbraw/zinc/26/81/28/221268128.db2.gz KFFYETPDJQETDP-UHFFFAOYSA-N 1 2 375.503 6.499 1 0 GKAFLO C[C@@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CC[N@@H+]2Cc1ccccc1 ZINC000013742457 221286868 /nfs/dbraw/zinc/28/68/68/221286868.db2.gz VRJDMOMOIGTKNV-JRQSSSKMSA-N 1 2 376.327 5.423 1 0 GKAFLO C[C@@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CC[N@H+]2Cc1ccccc1 ZINC000013742457 221286869 /nfs/dbraw/zinc/28/68/69/221286869.db2.gz VRJDMOMOIGTKNV-JRQSSSKMSA-N 1 2 376.327 5.423 1 0 GKAFLO Cc1cccc2c1[C@@H](C)N(c1nc(Cc3ccc(F)cc3)[nH+]c(C)c1C)CC2 ZINC000064527968 136156914 /nfs/dbraw/zinc/15/69/14/136156914.db2.gz UOFNZSREUQBFSD-GOSISDBHSA-N 1 2 375.491 5.255 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3c(Cl)cccc3[C@@H]2C)c1C ZINC000064528135 136156936 /nfs/dbraw/zinc/15/69/36/136156936.db2.gz DSZRNTGLDOPZIS-INIZCTEOSA-N 1 2 395.909 5.600 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2C[C@H](C)c3ccccc3[C@@H]2C)c1C ZINC000064548375 136156995 /nfs/dbraw/zinc/15/69/95/136156995.db2.gz KQUCRNVKRZKEGX-YJBOKZPZSA-N 1 2 375.491 5.508 1 0 GKAFLO O=c1cc([C@H](c2ccccc2)n2cc[nH+]c2)c2ccc(Oc3ccccc3)cc2o1 ZINC000066113225 222137378 /nfs/dbraw/zinc/13/73/78/222137378.db2.gz JQTSSMHIURWNCO-VWLOTQADSA-N 1 2 394.430 5.420 1 0 GKAFLO Cc1ccc(-n2c(=S)n(C[NH+]3CCCC3)nc2-c2cccc(Cl)c2)cc1 ZINC000066099568 222137625 /nfs/dbraw/zinc/13/76/25/222137625.db2.gz OUQFGVHMYWBHHY-UHFFFAOYSA-N 1 2 384.936 5.085 1 0 GKAFLO O=c1cc([C@@H](c2ccccc2)n2cc[nH+]c2)c2ccc(Oc3ccccc3)cc2o1 ZINC000066113227 222137884 /nfs/dbraw/zinc/13/78/84/222137884.db2.gz JQTSSMHIURWNCO-RUZDIDTESA-N 1 2 394.430 5.420 1 0 GKAFLO COc1cccc2c1[C@@](CC1CCOCC1)(c1ccc(Cl)cc1)n1cc[nH+]c1-2 ZINC000072110789 222207566 /nfs/dbraw/zinc/20/75/66/222207566.db2.gz PKDQCAGZDKVVNX-HSZRJFAPSA-N 1 2 394.902 5.134 1 0 GKAFLO COc1ccc(-c2[nH+]c3ccc(C)cn3c2Cc2cccc(F)c2)cc1OC ZINC000072138507 222211063 /nfs/dbraw/zinc/21/10/63/222211063.db2.gz FWVVJTMRJOVXGB-UHFFFAOYSA-N 1 2 376.431 5.057 3 0 GKAFLO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5c[nH]c[nH+]5)[C@@]4(C)CC[C@@H]32)C1 ZINC000013765661 210090623 /nfs/dbraw/zinc/09/06/23/210090623.db2.gz QZITXHJSJFHYIX-OHOJESAGSA-N 1 2 382.548 5.388 1 0 GKAFLO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5c[nH+]c[nH]5)[C@@]4(C)CC[C@@H]32)C1 ZINC000013765661 210090626 /nfs/dbraw/zinc/09/06/26/210090626.db2.gz QZITXHJSJFHYIX-OHOJESAGSA-N 1 2 382.548 5.388 1 0 GKAFLO Clc1ccc(CO[C@H]2c3c(cccc3Cl)S[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000013775777 210089587 /nfs/dbraw/zinc/08/95/87/210089587.db2.gz ZLFCVNJWYMBCPC-IEBWSBKVSA-N 1 2 391.323 5.622 1 0 GKAFLO CCn1ccc2cccc([C@@H](c3ccc(Br)cc3)n3cc[nH+]c3)c21 ZINC000013489556 210062838 /nfs/dbraw/zinc/06/28/38/210062838.db2.gz AYJVCTQVLREGNB-HXUWFJFHSA-N 1 2 380.289 5.258 1 0 GKAFLO Cc1[nH+]c2ccccc2n1Cc1ccc(NC(=S)NC2CCCCC2)cc1 ZINC000005893054 204155254 /nfs/dbraw/zinc/15/52/54/204155254.db2.gz UKZMJWGIRWFLGM-UHFFFAOYSA-N 1 2 378.545 5.012 1 0 GKAFLO COc1ccc(CNc2[nH+]ccc3ccc(-c4ccc5nccn5c4)cc32)cc1 ZINC000045322641 205096073 /nfs/dbraw/zinc/09/60/73/205096073.db2.gz MGFJJWBOXZZYAK-UHFFFAOYSA-N 1 2 380.451 5.170 1 0 GKAFLO CCC(CC)N1C[C@@H]2CCN(c3ccc(Cl)cc3Cl)c3nc(C)[nH+]c1c32 ZINC000001553727 206385528 /nfs/dbraw/zinc/38/55/28/206385528.db2.gz IOMQSAPFIUXPEO-ZDUSSCGKSA-N 1 2 391.346 5.726 1 0 GKAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3ccc(-c4csc5ccccc45)cc3)c12 ZINC000095585652 211280911 /nfs/dbraw/zinc/28/09/11/211280911.db2.gz LYGBXVIWUZAEMI-UHFFFAOYSA-N 1 2 396.519 6.128 1 0 GKAFLO CCCCCc1c(-c2ccc(Cl)cc2)[nH+]cn1CCc1ccccc1OC ZINC000095566145 211279203 /nfs/dbraw/zinc/27/92/03/211279203.db2.gz WVAMOICMZILQLH-UHFFFAOYSA-N 1 2 382.935 6.188 3 0 GKAFLO Cc1cn(-c2ccc(Nc3ncc4c(n3)[C@@H](c3ccccc3)CCC4)cc2F)c[nH+]1 ZINC000095577753 211279249 /nfs/dbraw/zinc/27/92/49/211279249.db2.gz VAEPTMFZLOSQAV-HXUWFJFHSA-N 1 2 399.473 5.322 1 0 GKAFLO Cc1cc(Br)cn2c(Cc3ccccc3)c(-c3ccc(F)cc3)[nH+]c12 ZINC000095568128 211278227 /nfs/dbraw/zinc/27/82/27/211278227.db2.gz WMSVJYZHVMBZAW-UHFFFAOYSA-N 1 2 395.275 5.802 3 0 GKAFLO COc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2c(C)cccc2C)c(OC)c1 ZINC000072124486 211072358 /nfs/dbraw/zinc/07/23/58/211072358.db2.gz SUUWCIBVGWXXJP-UHFFFAOYSA-N 1 2 387.483 5.687 1 0 GKAFLO Cc1ccc(Nc2ncc(-c3nc4ccccc4n3CC(C)C)cc2Cl)c[nH+]1 ZINC000066074873 211000337 /nfs/dbraw/zinc/00/03/37/211000337.db2.gz WGZWDHMUVIPPOA-UHFFFAOYSA-N 1 2 391.906 5.855 1 0 GKAFLO Clc1ccc(CO[C@@H]2c3c(cccc3Cl)S[C@H]2Cn2cc[nH+]c2)cc1 ZINC000013775780 207000008 /nfs/dbraw/zinc/00/00/08/207000008.db2.gz ZLFCVNJWYMBCPC-HKUYNNGSSA-N 1 2 391.323 5.622 1 0 GKAFLO CCCCCCn1c[nH+]c2cc(NS(=O)(=O)c3ccccc3Cl)ccc21 ZINC000040866754 210797422 /nfs/dbraw/zinc/79/74/22/210797422.db2.gz ZNCLZSKEXMROKZ-UHFFFAOYSA-N 1 2 391.924 5.071 1 0 GKAFLO Clc1ccc(C(c2ccncc2)(c2ccc(Cl)cc2)n2cc[nH+]c2)cc1 ZINC000027433493 207325449 /nfs/dbraw/zinc/32/54/49/207325449.db2.gz FMSLCMMRZSDJBX-UHFFFAOYSA-N 1 2 380.278 5.425 1 0 GKAFLO Fc1ccc(-c2cc(C(F)(F)F)n(-c3cc[nH+]c4cc(Cl)ccc43)n2)cc1 ZINC000028568096 207344384 /nfs/dbraw/zinc/34/43/84/207344384.db2.gz VUMUJSFFUIKSII-UHFFFAOYSA-N 1 2 391.755 5.899 1 0 GKAFLO CCC(CC)N1CC[C@H]2CN(c3ccc(Cl)cc3Cl)c3nc(C)[nH+]c1c32 ZINC000028123740 207335445 /nfs/dbraw/zinc/33/54/45/207335445.db2.gz DAHAIPSBEBRKTA-ZDUSSCGKSA-N 1 2 391.346 5.726 1 0 GKAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)c12 ZINC000095583907 208236434 /nfs/dbraw/zinc/23/64/34/208236434.db2.gz YSQFRTPYAHBUCF-UHFFFAOYSA-N 1 2 390.874 5.692 1 0 GKAFLO Cc1[nH+]c(N)nc2c1c(Sc1ccc(Cl)cc1)cn2Cc1ccccc1 ZINC000095586462 208237460 /nfs/dbraw/zinc/23/74/60/208237460.db2.gz PZCUEYPIJCUVKN-UHFFFAOYSA-N 1 2 380.904 5.175 1 0 GKAFLO Clc1ccc(CO[C@@H]2c3c(cccc3Cl)S[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000013775778 221288005 /nfs/dbraw/zinc/28/80/05/221288005.db2.gz ZLFCVNJWYMBCPC-MJGOQNOKSA-N 1 2 391.323 5.622 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3ccc(F)cc3[C@@H]2C)c1C ZINC000064539992 136156998 /nfs/dbraw/zinc/15/69/98/136156998.db2.gz MOISUMMBYUTEMM-INIZCTEOSA-N 1 2 379.454 5.086 1 0 GKAFLO COc1cccc(Cn2c3ccccc3nc2[C@H](C)n2c(C)[nH+]c3ccccc32)c1 ZINC000095599058 222357819 /nfs/dbraw/zinc/35/78/19/222357819.db2.gz HTQLMQJOMQZMAK-KRWDZBQOSA-N 1 2 396.494 5.361 3 0 GKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3ccco3)c2)[nH]1 ZINC000040936143 581098465 /nfs/dbraw/zinc/09/84/65/581098465.db2.gz PSYRSLQDJLAJOM-UHFFFAOYSA-N 1 2 380.448 5.205 1 0 GKAFLO Cn1c2c(c3cnc4cc(Cl)ccc4c31)C[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000013831139 210094166 /nfs/dbraw/zinc/09/41/66/210094166.db2.gz ILEMLNNWSIMPFX-UHFFFAOYSA-N 1 2 396.321 5.592 1 0 GKAFLO Cn1c2c(c3cnc4cc(Cl)ccc4c31)C[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000013831139 210094168 /nfs/dbraw/zinc/09/41/68/210094168.db2.gz ILEMLNNWSIMPFX-UHFFFAOYSA-N 1 2 396.321 5.592 1 0 GKAFLO CCCc1[nH+]c(N(CC)c2ccc(Cl)cc2Cl)n2ccnc(N(C)C)c12 ZINC000013437382 210061111 /nfs/dbraw/zinc/06/11/11/210061111.db2.gz MBCVQYYLOWEFSR-UHFFFAOYSA-N 1 2 392.334 5.213 1 0 GKAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)c1ccccc1 ZINC000026745491 209242826 /nfs/dbraw/zinc/24/28/26/209242826.db2.gz HSGMGOPJPFEZBW-UHFFFAOYSA-N 1 2 377.447 5.311 1 0 GKAFLO Nc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)cc1 ZINC000026665015 204846978 /nfs/dbraw/zinc/84/69/78/204846978.db2.gz CKSSJMQIIJQZNV-FQEVSTJZSA-N 1 2 383.282 5.405 1 0 GKAFLO Oc1cccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CC[N@H+]2Cc2ccccc2)c1 ZINC000049802868 205130530 /nfs/dbraw/zinc/13/05/30/205130530.db2.gz ZZWKDJKIXYXAOD-XMMPIXPASA-N 1 2 388.898 5.675 1 0 GKAFLO Oc1cccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CC[N@@H+]2Cc2ccccc2)c1 ZINC000049802868 205130535 /nfs/dbraw/zinc/13/05/35/205130535.db2.gz ZZWKDJKIXYXAOD-XMMPIXPASA-N 1 2 388.898 5.675 1 0 GKAFLO C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@@H+]1Cc1cc2ccccc2o1 ZINC000061905789 205183680 /nfs/dbraw/zinc/18/36/80/205183680.db2.gz HOFZKYHMLLFQFW-FQEVSTJZSA-N 1 2 389.282 5.343 3 0 GKAFLO C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@H+]1Cc1cc2ccccc2o1 ZINC000061905789 205183685 /nfs/dbraw/zinc/18/36/85/205183685.db2.gz HOFZKYHMLLFQFW-FQEVSTJZSA-N 1 2 389.282 5.343 3 0 GKAFLO CCCn1ccc2cc(-c3ccc(Oc4cc[nH+]cc4)cc3)cc(Cl)c2c1=O ZINC000066074236 205239884 /nfs/dbraw/zinc/23/98/84/205239884.db2.gz VMWCOQFVCDNNMM-UHFFFAOYSA-N 1 2 390.870 5.919 1 0 GKAFLO Cc1ccc2[nH+]c(-c3ccc(F)cc3)c(Cc3ccccc3C(F)(F)F)n2c1 ZINC000072122095 205307329 /nfs/dbraw/zinc/30/73/29/205307329.db2.gz GAGFLUJNAJWSTF-UHFFFAOYSA-N 1 2 384.376 6.058 3 0 GKAFLO Cc1ccc2[nH+]c(-c3cccc(Br)c3)c(Cc3ccccn3)n2c1 ZINC000095568906 205500428 /nfs/dbraw/zinc/50/04/28/205500428.db2.gz NTKMRNDPPWEERW-UHFFFAOYSA-N 1 2 378.273 5.058 3 0 GKAFLO O=C1c2cc3ccccc3cc2[C@]2(c3ccc(Cl)cc3)[NH2+][C@H]3CCCC[C@@H]3N12 ZINC000001662076 206388090 /nfs/dbraw/zinc/38/80/90/206388090.db2.gz PYNVTLXVUKBJLL-WPFOTENUSA-N 1 2 388.898 5.065 1 0 GKAFLO Cc1cc2[nH+]c(C(C)(C)C)c(CC3CCCCC3)n2c(C)c1Br ZINC000095571197 211278432 /nfs/dbraw/zinc/27/84/32/211278432.db2.gz ZJXFJTSCIIYSCV-UHFFFAOYSA-N 1 2 377.370 6.134 3 0 GKAFLO CC(C)=CCOc1ccc2c3cc[nH+]c(C)c3n(CCCc3ccccc3)c2c1 ZINC000095595783 211280664 /nfs/dbraw/zinc/28/06/64/211280664.db2.gz ULJUMFOVTKHESW-UHFFFAOYSA-N 1 2 384.523 6.476 1 0 GKAFLO Cc1[nH+]c(-c2ccncc2C)n2c1c(C)nc1c(Cl)cc(C(F)(F)F)cc12 ZINC000073157979 211124080 /nfs/dbraw/zinc/12/40/80/211124080.db2.gz SCPJKGGAIWBYON-UHFFFAOYSA-N 1 2 390.796 5.542 1 0 in-vitro GKAFLO COc1ccccc1Cc1c(C2CCCCC2)[nH+]c2ccc(Br)cn21 ZINC000072139671 211074385 /nfs/dbraw/zinc/07/43/85/211074385.db2.gz XHHSKIKBCMKTKF-UHFFFAOYSA-N 1 2 399.332 5.744 3 0 GKAFLO Cc1ccc(-c2[nH+]c3c(C)cc(Br)cn3c2Cc2ccsc2)cc1 ZINC000072138334 211074178 /nfs/dbraw/zinc/07/41/78/211074178.db2.gz RSZNSXGXSFRBGD-UHFFFAOYSA-N 1 2 397.341 6.033 3 0 GKAFLO COc1ccc2c(c1)[C@@](CC1CCOCC1)(c1ccc(Cl)cc1)n1cc[nH+]c1-2 ZINC000072108845 211069492 /nfs/dbraw/zinc/06/94/92/211069492.db2.gz XRZGTQYRLUSRHL-HSZRJFAPSA-N 1 2 394.902 5.134 1 0 GKAFLO CCn1cc([C@H](c2ccc(F)cc2)n2cc[nH+]c2)c2cc(Br)ccc21 ZINC000026995638 207322973 /nfs/dbraw/zinc/32/29/73/207322973.db2.gz LUWGVOJFHFMVCW-FQEVSTJZSA-N 1 2 398.279 5.397 1 0 GKAFLO CC(C)(C)Nc1nc2cc(Nc3cc[nH+]c4cc(Cl)ccc34)ccc2s1 ZINC000084712327 208098187 /nfs/dbraw/zinc/09/81/87/208098187.db2.gz LVRFZCXFKBTKKQ-UHFFFAOYSA-N 1 2 382.920 6.452 1 0 GKAFLO O=C1CC(c2cccc(-n3cc[nH+]c3)c2)=Nc2ccc(-c3ccccc3F)cc2N1 ZINC000101144924 208388034 /nfs/dbraw/zinc/38/80/34/208388034.db2.gz DWHFXDLHZUPSDA-UHFFFAOYSA-N 1 2 396.425 5.141 1 0 GKAFLO CCn1ccc2cc(Br)cc([C@@H](c3ccc(F)cc3)n3cc[nH+]c3)c21 ZINC000013489558 221270232 /nfs/dbraw/zinc/27/02/32/221270232.db2.gz QEGXHDVCAQEWGE-LJQANCHMSA-N 1 2 398.279 5.397 1 0 GKAFLO Clc1sccc1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1cc[nH+]c1 ZINC000013775760 221287763 /nfs/dbraw/zinc/28/77/63/221287763.db2.gz IRJGNXISNCLGEF-HZPDHXFCSA-N 1 2 397.352 5.684 1 0 GKAFLO COc1ccc(Cc2c(C3CCCCC3)[nH+]c3c4ccccc4ccn23)c(C)c1 ZINC000072136188 222210736 /nfs/dbraw/zinc/21/07/36/222210736.db2.gz ZUCHDNSAGOOZOM-UHFFFAOYSA-N 1 2 384.523 6.443 3 0 GKAFLO COc1ccc(Cc2c(C(C)(C)C)[nH+]c3ccc(Br)cn32)c(C)c1 ZINC000095569963 222356437 /nfs/dbraw/zinc/35/64/37/222356437.db2.gz VUYDPTGZIXSBOQ-UHFFFAOYSA-N 1 2 387.321 5.302 3 0 GKAFLO Cc1cc2[nH+]c(-c3ccccc3)c(Cc3ccsc3)n2c(C)c1Br ZINC000095568001 222356690 /nfs/dbraw/zinc/35/66/90/222356690.db2.gz YIWXFQCOAZNKRG-UHFFFAOYSA-N 1 2 397.341 6.033 3 0 GKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3ccccn3)c2)[nH]1 ZINC000040936145 581098326 /nfs/dbraw/zinc/09/83/26/581098326.db2.gz CTWBNJIOGRXTHT-UHFFFAOYSA-N 1 2 391.475 5.007 1 0 GKAFLO CC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CC[N@@H+](C)[C@H]12 ZINC000038796004 291144544 /nfs/dbraw/zinc/14/45/44/291144544.db2.gz AXCACHVTDPCEAS-RTWAWAEBSA-N 1 2 389.381 5.491 1 0 biogenic,in-vitro GKAFLO CC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CC[N@H+](C)[C@H]12 ZINC000038796004 291144547 /nfs/dbraw/zinc/14/45/47/291144547.db2.gz AXCACHVTDPCEAS-RTWAWAEBSA-N 1 2 389.381 5.491 1 0 biogenic,in-vitro GKAFLO Fc1ccc(N2N=C(c3ccccc3)[C@H](n3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000040394398 205064193 /nfs/dbraw/zinc/06/41/93/205064193.db2.gz AZTZHUGJQIXBJO-RPWUZVMVSA-N 1 2 382.442 5.229 1 0 GKAFLO FC(F)(F)c1cccc(-c2[nH+]c(CN3CCC(F)(F)CC3)c3ccccn32)c1 ZINC000043203378 205082083 /nfs/dbraw/zinc/08/20/83/205082083.db2.gz KLDDXUZNQKHJCV-UHFFFAOYSA-N 1 2 395.375 5.251 1 0 GKAFLO FC(F)(F)c1cccc(Nc2[nH+]cnc3[nH]c(CCc4ccccc4)cc32)c1 ZINC000049088176 205125725 /nfs/dbraw/zinc/12/57/25/205125725.db2.gz PJUIFTJNPUTTFQ-UHFFFAOYSA-N 1 2 382.389 5.506 1 0 GKAFLO Cc1ccc2[nH+]c(-c3cccc(Br)c3)c(CC3CCCCC3)n2c1 ZINC000072134126 205308658 /nfs/dbraw/zinc/30/86/58/205308658.db2.gz RBVRRKORXFHSST-UHFFFAOYSA-N 1 2 383.333 6.195 3 0 GKAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3ccc(Oc4ccccc4)c(Cl)c3)c12 ZINC000095583846 211281338 /nfs/dbraw/zinc/28/13/38/211281338.db2.gz SVRCOFYSJHIYCU-UHFFFAOYSA-N 1 2 390.874 5.692 1 0 GKAFLO Brc1ccc2[nH+]c(C3CCCCC3)c(Cc3ccsc3)n2c1 ZINC000095566495 211278174 /nfs/dbraw/zinc/27/81/74/211278174.db2.gz QYQQQQUYNYELSN-UHFFFAOYSA-N 1 2 375.335 5.797 3 0 GKAFLO CCCn1c(C)c(C)[nH+]c1-c1cnc(Nc2ccc(Cl)cc2)c(Cl)c1 ZINC000066074756 211000712 /nfs/dbraw/zinc/00/07/12/211000712.db2.gz MHNVIGLBIPNJGZ-UHFFFAOYSA-N 1 2 375.303 6.022 1 0 GKAFLO O=C(CCC[N@H+]1[C@@H]2CCC[C@H]1Cc1[nH]c3ccc(F)cc3c12)c1ccc(F)cc1 ZINC000013827324 207000690 /nfs/dbraw/zinc/00/06/90/207000690.db2.gz PRRYXSCMVWFRHJ-PGRDOPGGSA-N 1 2 394.465 5.561 1 0 GKAFLO O=C(CCC[N@@H+]1[C@@H]2CCC[C@H]1Cc1[nH]c3ccc(F)cc3c12)c1ccc(F)cc1 ZINC000013827324 207000692 /nfs/dbraw/zinc/00/06/92/207000692.db2.gz PRRYXSCMVWFRHJ-PGRDOPGGSA-N 1 2 394.465 5.561 1 0 GKAFLO C[C@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CC[N@@H+]2Cc1ccccc1 ZINC000026816981 207319405 /nfs/dbraw/zinc/31/94/05/207319405.db2.gz VRJDMOMOIGTKNV-GTXQTCRKSA-N 1 2 376.327 5.423 1 0 GKAFLO C[C@H]1[C@@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@@]1(C)CC[N@H+]2Cc1ccccc1 ZINC000026816981 207319409 /nfs/dbraw/zinc/31/94/09/207319409.db2.gz VRJDMOMOIGTKNV-GTXQTCRKSA-N 1 2 376.327 5.423 1 0 GKAFLO Cc1nc(NC2CCC(C(C)(C)C)CC2)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1 ZINC000028824788 207349802 /nfs/dbraw/zinc/34/98/02/207349802.db2.gz WIULKTRHEABVNF-UHFFFAOYSA-N 1 2 391.481 6.488 1 0 GKAFLO Cc1nc(NC23CC4CC(CC(C4)C2)C3)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1 ZINC000028824784 207350067 /nfs/dbraw/zinc/35/00/67/207350067.db2.gz UPYWSHBFDZRRIP-UHFFFAOYSA-N 1 2 387.449 5.852 1 0 GKAFLO Cc1cc(Br)cn2c(Cc3ccccc3)c(C3CCCCC3)[nH+]c12 ZINC000095569972 208234785 /nfs/dbraw/zinc/23/47/85/208234785.db2.gz BFDKIJSOOYWYPO-UHFFFAOYSA-N 1 2 383.333 6.044 3 0 GKAFLO Nc1nc(Nc2cnc3ccccc3c2)cc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000095576619 208234872 /nfs/dbraw/zinc/23/48/72/208234872.db2.gz SMMLKIDIYFHBBE-UHFFFAOYSA-N 1 2 381.361 5.036 1 0 GKAFLO Cc1cc2[nH+]c(C3CCCCC3)c(CC(C)(C)C)n2c(C)c1Br ZINC000095569282 208234891 /nfs/dbraw/zinc/23/48/91/208234891.db2.gz STOMFDXFDTWJOE-UHFFFAOYSA-N 1 2 377.370 6.350 3 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3cc(Cl)ccc3[C@H]2C)c1C ZINC000064539995 136156931 /nfs/dbraw/zinc/15/69/31/136156931.db2.gz VFJJRMVHIDLAFW-MRXNPFEDSA-N 1 2 395.909 5.600 1 0 GKAFLO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000103267920 136191101 /nfs/dbraw/zinc/19/11/01/136191101.db2.gz VMOGPARLRJGPCP-UHFFFAOYSA-N 1 2 390.914 5.012 1 0 GKAFLO Cc1cc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccncc4)ccc32)ccc1Cl ZINC000028959809 221687806 /nfs/dbraw/zinc/68/78/06/221687806.db2.gz KWSHDKRTUQGIHB-UHFFFAOYSA-N 1 2 388.858 5.101 1 0 GKAFLO O=c1oc2cc(Oc3ccccc3)ccc2cc1[C@H](c1ccccc1)n1cc[nH+]c1 ZINC000066111899 222137851 /nfs/dbraw/zinc/13/78/51/222137851.db2.gz KCMUQTJQMNXKSS-DEOSSOPVSA-N 1 2 394.430 5.420 1 0 GKAFLO O=C(Nc1cccc2c3cc(NCc4ccccc4)[nH+]cc3[nH]c21)c1ccccc1 ZINC000095556977 222354790 /nfs/dbraw/zinc/35/47/90/222354790.db2.gz XRFOFHSUJXHBQP-UHFFFAOYSA-N 1 2 392.462 5.581 1 0 GKAFLO Brc1ccc2[nH+]c(C3CCCCC3)c(CC3CCCCC3)n2c1 ZINC000095571153 222356270 /nfs/dbraw/zinc/35/62/70/222356270.db2.gz JIGNEQHEABVKHZ-UHFFFAOYSA-N 1 2 375.354 6.267 3 0 GKAFLO Cc1ccc(-c2[nH+]c3c(C)cc(Br)cn3c2Cc2ccccc2)cc1 ZINC000095601646 222357813 /nfs/dbraw/zinc/35/78/13/222357813.db2.gz LBMVCYLEMIGHMP-UHFFFAOYSA-N 1 2 391.312 5.971 3 0 GKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3cccs3)c2)[nH]1 ZINC000040380731 581098394 /nfs/dbraw/zinc/09/83/94/581098394.db2.gz JLPTWLXBWHFIGE-UHFFFAOYSA-N 1 2 396.516 5.673 1 0 GKAFLO CCC[N@@H+]1CCc2c(Br)ccc3c2[C@@H]1Cc1cc(OC)ccc1O3 ZINC000013805134 210091822 /nfs/dbraw/zinc/09/18/22/210091822.db2.gz BSWKXFMIYCXSMR-KRWDZBQOSA-N 1 2 388.305 5.115 1 0 GKAFLO CCC[N@H+]1CCc2c(Br)ccc3c2[C@@H]1Cc1cc(OC)ccc1O3 ZINC000013805134 210091825 /nfs/dbraw/zinc/09/18/25/210091825.db2.gz BSWKXFMIYCXSMR-KRWDZBQOSA-N 1 2 388.305 5.115 1 0 GKAFLO CCCCCCc1c(C(C)C)[nH+]c(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1 ZINC000013437775 210061971 /nfs/dbraw/zinc/06/19/71/210061971.db2.gz KDJSMIISTUVOAO-GOSISDBHSA-N 1 2 385.567 7.311 1 0 GKAFLO CC(C)(C)[C@@H](c1cn(Cc2ccc(Cl)cc2)c2ccccc12)n1cc[nH+]c1 ZINC000003648630 204017127 /nfs/dbraw/zinc/01/71/27/204017127.db2.gz GHLUXKRWEZYMMA-JOCHJYFZSA-N 1 2 377.919 6.175 1 0 GKAFLO Clc1ccccc1-c1c[nH]cc1[C@@H](c1ccc(-n2cccc2)cc1)n1cc[nH+]c1 ZINC000005933976 204157247 /nfs/dbraw/zinc/15/72/47/204157247.db2.gz HEBSFWVNTHQDPP-XMMPIXPASA-N 1 2 398.897 5.960 1 0 GKAFLO O=C(O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000039233049 205040400 /nfs/dbraw/zinc/04/04/00/205040400.db2.gz AGWRUJYNXURLAT-QGZVFWFLSA-N 1 2 395.673 5.442 1 0 GKAFLO COc1cccc(-c2ccc3c(c2)c(N)[nH+]cc3-c2cccc(NC(C)=O)c2)c1 ZINC000045323264 205096458 /nfs/dbraw/zinc/09/64/58/205096458.db2.gz YWYAOHWEQGIYFA-UHFFFAOYSA-N 1 2 383.451 5.118 1 0 GKAFLO CCN(CC)c1cc2[nH+]c(-c3ccc(C)cc3)[nH]c2cc1NC(=O)C1CCC1 ZINC000096928345 211352533 /nfs/dbraw/zinc/35/25/33/211352533.db2.gz MLJZEOMIBOISMS-UHFFFAOYSA-N 1 2 376.504 5.123 1 0 GKAFLO COc1cccc(Cn2c3ccccc3nc2[C@@H](C)n2c(C)[nH+]c3ccccc32)c1 ZINC000095599059 211282549 /nfs/dbraw/zinc/28/25/49/211282549.db2.gz HTQLMQJOMQZMAK-QGZVFWFLSA-N 1 2 396.494 5.361 3 0 GKAFLO C[C@H](Oc1cc(-c2ccccc2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000072180760 211081526 /nfs/dbraw/zinc/08/15/26/211081526.db2.gz XVADSHHYRFVFSJ-NSHDSACASA-N 1 2 377.246 5.917 1 0 GKAFLO Cc1n[nH]c(C)c1-c1c[nH+]c(N)c(O[C@@H](C)c2c(Cl)ccc(F)c2Cl)c1 ZINC000072178221 211081551 /nfs/dbraw/zinc/08/15/51/211081551.db2.gz IRXCSICESJPHTO-JTQLQIEISA-N 1 2 395.265 5.257 1 0 GKAFLO CC(C)(C)Cc1c(-c2cccc(Br)c2)[nH+]c2ccc(Cl)cn21 ZINC000072137773 211074372 /nfs/dbraw/zinc/07/43/72/211074372.db2.gz ZUZFVCNTSRASPA-UHFFFAOYSA-N 1 2 377.713 6.006 3 0 GKAFLO COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1[nH]cc[nH+]1 ZINC000027201371 207324040 /nfs/dbraw/zinc/32/40/40/207324040.db2.gz MLSWJYHAILBCJX-UHFFFAOYSA-N 1 2 391.696 5.286 1 0 GKAFLO CC[C@@H]1CCCCCCCCC2=[NH+]/C(=C\c3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2 ZINC000028570211 207345470 /nfs/dbraw/zinc/34/54/70/207345470.db2.gz YTVCWEGBEKYDGO-ZSYKKXJESA-N 1 2 391.559 6.901 1 0 GKAFLO CCCCCc1c(-c2ccc(C(C)C)cc2)c(CO)c(C(C)C)[nH+]c1C(C)C ZINC000028757427 207348833 /nfs/dbraw/zinc/34/88/33/207348833.db2.gz YLJLEMOKKITMOJ-UHFFFAOYSA-N 1 2 381.604 7.344 1 0 GKAFLO CC(C)COc1ccc2cc(-c3nn(C(C)(C)C)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084687553 208094788 /nfs/dbraw/zinc/09/47/88/208094788.db2.gz QBAKJHUBQGBSGL-UHFFFAOYSA-N 1 2 389.503 5.019 1 0 GKAFLO CCCc1c(-c2ccc(Cl)cc2)[nH+]cn1Cc1cccc(-c2ccccc2)c1 ZINC000095565530 208233808 /nfs/dbraw/zinc/23/38/08/208233808.db2.gz SFROKFOYHOIQBG-UHFFFAOYSA-N 1 2 386.926 6.871 3 0 GKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](c2ccccc2)C1C(=O)OCC ZINC000026578149 210501409 /nfs/dbraw/zinc/50/14/09/210501409.db2.gz VIDSQWNAFHJCDL-PAYQVUOSSA-N 1 2 391.467 5.025 1 0 GKAFLO O=C1CC(c2cccc(-n3cc[nH+]c3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1 ZINC000101145614 208387788 /nfs/dbraw/zinc/38/77/88/208387788.db2.gz UAIJRHCPQYFJBL-UHFFFAOYSA-N 1 2 396.425 5.141 1 0 GKAFLO Cc1[nH+]ccc2c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3[nH]c21 ZINC000013587100 221275796 /nfs/dbraw/zinc/27/57/96/221275796.db2.gz GFXPTQOQQZDLIL-UHFFFAOYSA-N 1 2 377.753 5.884 1 0 GKAFLO Clc1sccc1CO[C@H]1c2cc(Cl)ccc2S[C@H]1Cn1cc[nH+]c1 ZINC000013775756 221288543 /nfs/dbraw/zinc/28/85/43/221288543.db2.gz VXGIGUYAXAYKAM-HOTGVXAUSA-N 1 2 397.352 5.684 1 0 GKAFLO Cc1ccc([C@@H](C)n2c3ccccc3c3c2nc(-c2ccccc2)[nH+]c3N)cc1 ZINC000013756609 221286294 /nfs/dbraw/zinc/28/62/94/221286294.db2.gz UINZDPCTFNJMLD-QGZVFWFLSA-N 1 2 378.479 5.751 1 0 GKAFLO Cc1[nH+]c(Cc2ccc(F)cc2)nc(N2CCc3ccc(Cl)cc3[C@H]2C)c1C ZINC000064540818 136156974 /nfs/dbraw/zinc/15/69/74/136156974.db2.gz KPVDPYDICOXSEX-MRXNPFEDSA-N 1 2 395.909 5.600 1 0 GKAFLO C[C@H]1CCCC[C@H]1n1c2ccc(C(N)=O)cc2[nH+]c1NCc1ccccc1Cl ZINC000049052983 221995751 /nfs/dbraw/zinc/99/57/51/221995751.db2.gz RIXSWHNFZJZWKN-IFXJQAMLSA-N 1 2 396.922 5.152 1 0 GKAFLO C[C@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@@H+]1Cc1cc2ccccc2o1 ZINC000061905788 222063043 /nfs/dbraw/zinc/06/30/43/222063043.db2.gz HOFZKYHMLLFQFW-HXUWFJFHSA-N 1 2 389.282 5.343 3 0 GKAFLO C[C@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CC[N@H+]1Cc1cc2ccccc2o1 ZINC000061905788 222063047 /nfs/dbraw/zinc/06/30/47/222063047.db2.gz HOFZKYHMLLFQFW-HXUWFJFHSA-N 1 2 389.282 5.343 3 0 GKAFLO COc1ccc2c(c1)[C@](CC1CCOCC1)(c1ccc(Cl)cc1)n1cc[nH+]c1-2 ZINC000072108846 222205892 /nfs/dbraw/zinc/20/58/92/222205892.db2.gz XRZGTQYRLUSRHL-QHCPKHFHSA-N 1 2 394.902 5.134 1 0 GKAFLO Cc1ccc2[nH+]c(-c3cccc(Br)c3)c(Cc3ccccc3)n2c1 ZINC000072137935 222210259 /nfs/dbraw/zinc/21/02/59/222210259.db2.gz QPDREPRVDPACGG-UHFFFAOYSA-N 1 2 377.285 5.663 3 0 GKAFLO COc1ccc(Cc2c(-c3cccc(Cl)c3)[nH+]c3ccc(C)cn32)c(C)c1 ZINC000072138329 222210693 /nfs/dbraw/zinc/21/06/93/222210693.db2.gz PBJNYPCSUKZEMK-UHFFFAOYSA-N 1 2 376.887 5.871 3 0 GKAFLO CCCc1[nH+]c2c(C)cc(Br)cn2c1Cc1ccc(OC)cc1C ZINC000095571057 222356070 /nfs/dbraw/zinc/35/60/70/222356070.db2.gz LSKJZHOJTTWXPE-UHFFFAOYSA-N 1 2 387.321 5.266 3 0 GKAFLO COc1ccc(-c2[nH+]c3ccc(C)cn3c2Cc2cccc(Cl)c2)cc1OC ZINC000095569636 222356432 /nfs/dbraw/zinc/35/64/32/222356432.db2.gz RUHJVXBDPNHLHI-UHFFFAOYSA-N 1 2 392.886 5.571 3 0 GKAFLO C[C@@H](Cn1c2ccccc2c2c1nc(-c1ccccc1)[nH+]c2N)c1ccccc1 ZINC000095607273 222359099 /nfs/dbraw/zinc/35/90/99/222359099.db2.gz PGJRTTHHPLVCQW-KRWDZBQOSA-N 1 2 378.479 5.637 1 0 GKAFLO Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)[nH+]2)ccc1O ZINC000029569332 581092109 /nfs/dbraw/zinc/09/21/09/581092109.db2.gz CNZVGKSWGGJIMU-UHFFFAOYSA-N 1 2 394.518 6.109 1 0 GKAFLO Clc1cccc(Nc2[nH+]cnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c32)c1 ZINC000003815270 581095268 /nfs/dbraw/zinc/09/52/68/581095268.db2.gz UYXXIXVMSUKWBN-UHFFFAOYSA-N 1 2 396.881 6.689 1 0 GKAFLO CCCCOc1cc(N)[nH+]c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c21 ZINC000003815681 581095353 /nfs/dbraw/zinc/09/53/53/581095353.db2.gz XAQAXLLEJACTLM-UHFFFAOYSA-N 1 2 376.435 5.192 1 0 GKAFLO Clc1ccc2c(c1)S[C@H](Cn1cc[nH+]c1)[C@@H]2OCc1cccnc1Cl ZINC000013775821 210089172 /nfs/dbraw/zinc/08/91/72/210089172.db2.gz NLQMHNNHORVRTR-IAGOWNOFSA-N 1 2 392.311 5.017 1 0 GKAFLO