smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C=Cc2c(nc3ccccc3c2NCc2ccc(Cl)cc2)C1 ZINC000000348174 563288415 /nfs/dbraw/zinc/28/84/15/563288415.db2.gz FYTZZCIDOUFARA-UHFFFAOYSA-N 0 3 348.877 6.096 40 0 EKABHN C[C@H](NCc1c[nH]nc1-c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000000819521 563364557 /nfs/dbraw/zinc/36/45/57/563364557.db2.gz HDBGZQOXYWWDJX-LBPRGKRZSA-N 0 3 346.261 5.234 40 0 EKABHN C[C@@H](NCc1c[nH]nc1-c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000000819522 563364529 /nfs/dbraw/zinc/36/45/29/563364529.db2.gz HDBGZQOXYWWDJX-GFCCVEGCSA-N 0 3 346.261 5.234 40 0 EKABHN CCCCC[C@@H](CN(C)C)C(=O)C[C@H](SCC)c1ccccc1 ZINC000001573423 563393146 /nfs/dbraw/zinc/39/31/46/563393146.db2.gz OEIWDVKEOZSUBI-ICSRJNTNSA-N 0 3 335.557 5.198 40 0 EKABHN CCCCC[C@H](CN(C)C)C(=O)C[C@H](SCC)c1ccccc1 ZINC000001573424 563393194 /nfs/dbraw/zinc/39/31/94/563393194.db2.gz OEIWDVKEOZSUBI-QUCCMNQESA-N 0 3 335.557 5.198 40 0 EKABHN CCCCC[C@@H](CN(C)C)C(=O)C[C@@H](SCC)c1ccccc1 ZINC000001573425 563393182 /nfs/dbraw/zinc/39/31/82/563393182.db2.gz OEIWDVKEOZSUBI-AZUAARDMSA-N 0 3 335.557 5.198 40 0 EKABHN CCCCC[C@H](CN(C)C)C(=O)C[C@@H](SCC)c1ccccc1 ZINC000001573426 563393196 /nfs/dbraw/zinc/39/31/96/563393196.db2.gz OEIWDVKEOZSUBI-UYAOXDASSA-N 0 3 335.557 5.198 40 0 EKABHN C[C@H]1CC(C)(C)C[C@@](OCCN2CCCCC2)(c2ccccc2)C1 ZINC000001621633 563397190 /nfs/dbraw/zinc/39/71/90/563397190.db2.gz SEINAULMIKRPHQ-SIKLNZKXSA-N 0 3 329.528 5.231 40 0 in-vitro EKABHN C[C@@H]1CC(C)(C)C[C@@](OCCN2CCCCC2)(c2ccccc2)C1 ZINC000001621634 563397183 /nfs/dbraw/zinc/39/71/83/563397183.db2.gz SEINAULMIKRPHQ-DENIHFKCSA-N 0 3 329.528 5.231 40 0 in-vitro EKABHN C[C@H]1CC(C)(C)C[C@](OCCN2CCCCC2)(c2ccccc2)C1 ZINC000001621635 563397162 /nfs/dbraw/zinc/39/71/62/563397162.db2.gz SEINAULMIKRPHQ-UGKGYDQZSA-N 0 3 329.528 5.231 40 0 in-vitro EKABHN C[C@@H]1CC(C)(C)C[C@](OCCN2CCCCC2)(c2ccccc2)C1 ZINC000001621636 563397180 /nfs/dbraw/zinc/39/71/80/563397180.db2.gz SEINAULMIKRPHQ-KNQAVFIVSA-N 0 3 329.528 5.231 40 0 in-vitro EKABHN O[C@H](CN1CCCCC1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000001628149 563397803 /nfs/dbraw/zinc/39/78/03/563397803.db2.gz QJUBRQLMPOZVNB-KTBYTZPXSA-N 0 3 341.882 5.030 40 0 EKABHN O[C@@H](CN1CCCCC1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000001628151 563397766 /nfs/dbraw/zinc/39/77/66/563397766.db2.gz QJUBRQLMPOZVNB-FNEOHHHZSA-N 0 3 341.882 5.030 40 0 EKABHN O=C(CC(C(=O)c1ccsc1)c1cccs1)c1cccs1 ZINC000001633442 563398165 /nfs/dbraw/zinc/39/81/65/563398165.db2.gz ONLGAPULPXHIOU-GFCCVEGCSA-N 0 3 332.471 5.111 40 0 EKABHN Cc1ccsc1C(=O)C(CC(=O)c1cccs1)c1ccsc1 ZINC000001636195 563398174 /nfs/dbraw/zinc/39/81/74/563398174.db2.gz JZDDYZOENRNJRB-CYBMUJFWSA-N 0 3 346.498 5.419 40 0 EKABHN CCN(CC)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000001648051 563399210 /nfs/dbraw/zinc/39/92/10/563399210.db2.gz IVFIBCGOUZXKQS-UHFFFAOYSA-N 0 3 331.843 5.047 40 0 EKABHN c1ccc(CN2CCCC(c3ccccc3)=C2c2ccccc2)cc1 ZINC000001664751 563400308 /nfs/dbraw/zinc/40/03/08/563400308.db2.gz YQMNQLYDJFUMJK-UHFFFAOYSA-N 0 3 325.455 5.851 40 0 EKABHN CCN(CC)CCC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1 ZINC000001665803 563400630 /nfs/dbraw/zinc/40/06/30/563400630.db2.gz LSDPEBNPMDMPDR-UHFFFAOYSA-N 0 3 347.458 5.528 40 0 EKABHN CN1CCC(=C(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)C1 ZINC000001681675 563402734 /nfs/dbraw/zinc/40/27/34/563402734.db2.gz GWAHCEODORVIBC-DEOSSOPVSA-N 0 3 339.482 5.608 40 0 EKABHN CN(CCC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000001724569 563407259 /nfs/dbraw/zinc/40/72/59/563407259.db2.gz LSAGQZQFGDICND-UHFFFAOYSA-N 0 3 329.443 5.058 40 0 EKABHN CC(C)c1cc(Cc2ccccc2)cc(C(C)C)c1OCCN(C)C ZINC000001734064 563408275 /nfs/dbraw/zinc/40/82/75/563408275.db2.gz VYPUJVWNMGIZTO-UHFFFAOYSA-N 0 3 339.523 5.465 40 0 EKABHN C[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1OCCN(C)C ZINC000001734067 563408295 /nfs/dbraw/zinc/40/82/95/563408295.db2.gz FUEBKVWDTOLQRH-ZDUSSCGKSA-N 0 3 338.278 5.086 40 0 EKABHN C[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1OCCN(C)C ZINC000002042222 563419046 /nfs/dbraw/zinc/41/90/46/563419046.db2.gz FUEBKVWDTOLQRH-CYBMUJFWSA-N 0 3 338.278 5.086 40 0 EKABHN CN1CCC(=C(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1 ZINC000002044725 563419467 /nfs/dbraw/zinc/41/94/67/563419467.db2.gz GWAHCEODORVIBC-XMMPIXPASA-N 0 3 339.482 5.608 40 0 EKABHN CCCCC1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000002335745 564002113 /nfs/dbraw/zinc/00/21/13/564002113.db2.gz CILLEQOHMDEEAL-CZQWAENCSA-N 0 3 337.507 5.266 40 0 EKABHN CC(C)(C)c1cc(CNCc2ccccc2)cc(C(C)(C)C)c1O ZINC000002565330 209868481 /nfs/dbraw/zinc/86/84/81/209868481.db2.gz IJYNZETULFXFCV-UHFFFAOYSA-N 0 3 325.496 5.277 40 0 EKABHN Cc1ccc(-c2nnc([C@@H](c3ccccc3)N3CCCCCC3)o2)cc1 ZINC000003087160 564155067 /nfs/dbraw/zinc/15/50/67/564155067.db2.gz LIRZCVWICQXUIB-HXUWFJFHSA-N 0 3 347.462 5.010 40 0 EKABHN Cc1ccc(-c2nnc([C@H](c3ccccc3)N3CCCCCC3)o2)cc1 ZINC000003087161 564155057 /nfs/dbraw/zinc/15/50/57/564155057.db2.gz LIRZCVWICQXUIB-FQEVSTJZSA-N 0 3 347.462 5.010 40 0 EKABHN Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1 ZINC000003593044 210060949 /nfs/dbraw/zinc/06/09/49/210060949.db2.gz CFWGNVBFLHVDSZ-UHFFFAOYSA-N 0 3 331.544 5.091 40 0 EKABHN CCC[C@@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C(C)C ZINC000004084638 564053629 /nfs/dbraw/zinc/05/36/29/564053629.db2.gz VKZWRJPZKYCXEQ-KAOXLYBCSA-N 0 3 337.507 5.266 40 0 EKABHN CCC[C@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C(C)C ZINC000004084641 210116785 /nfs/dbraw/zinc/11/67/85/210116785.db2.gz VKZWRJPZKYCXEQ-GPJHCHHRSA-N 0 3 337.507 5.266 40 0 EKABHN CCC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C(C)C ZINC000004084642 210115768 /nfs/dbraw/zinc/11/57/68/210115768.db2.gz VKZWRJPZKYCXEQ-MYDTUXCISA-N 0 3 337.507 5.266 40 0 EKABHN CCCCOCN(C[C@@H](CC)CCCC)C[C@@H](CC)CCCC ZINC000004416561 201600537 /nfs/dbraw/zinc/60/05/37/201600537.db2.gz RWDHUSBRENEAAI-SFTDATJTSA-N 0 3 327.597 6.495 40 0 EKABHN CCCCOCN(C[C@H](CC)CCCC)C[C@H](CC)CCCC ZINC000004416562 210191229 /nfs/dbraw/zinc/19/12/29/210191229.db2.gz RWDHUSBRENEAAI-NHCUHLMSSA-N 0 3 327.597 6.495 40 0 EKABHN CCCCOCN(C[C@H](CC)CCCC)C[C@@H](CC)CCCC ZINC000004416563 210190163 /nfs/dbraw/zinc/19/01/63/210190163.db2.gz RWDHUSBRENEAAI-OYRHEFFESA-N 0 3 327.597 6.495 40 0 EKABHN O[C@H](CN1CCCCC1)c1ccc(/C=C\c2ccc(Cl)cc2)cc1 ZINC000004537494 210216974 /nfs/dbraw/zinc/21/69/74/210216974.db2.gz QJUBRQLMPOZVNB-OLEQZPESSA-N 0 3 341.882 5.030 40 0 EKABHN O[C@@H](CN1CCCCC1)c1ccc(/C=C\c2ccc(Cl)cc2)cc1 ZINC000004537497 210216449 /nfs/dbraw/zinc/21/64/49/210216449.db2.gz QJUBRQLMPOZVNB-NYPGBQQYSA-N 0 3 341.882 5.030 40 0 EKABHN CC[N+]1=C(/C=C/c2ccc3cccnc3c2[O-])C(C)(C)c2ccccc21 ZINC000004824331 210289310 /nfs/dbraw/zinc/28/93/10/210289310.db2.gz RXKPKWYXHUISPA-UHFFFAOYSA-O 0 3 343.450 5.050 40 0 EKABHN CCN(CC)CCOC(=O)C1(CCC2CCCCC2)CCCCC1 ZINC000004896174 210314476 /nfs/dbraw/zinc/31/44/76/210314476.db2.gz NKBINAVDRXPTFP-UHFFFAOYSA-N 0 3 337.548 5.182 40 0 EKABHN CCCCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000004899220 210315585 /nfs/dbraw/zinc/31/55/85/210315585.db2.gz CILLEQOHMDEEAL-GPHNJDIKSA-N 0 3 337.507 5.266 40 0 EKABHN Cc1cccc(CN(C)C)c1C=C(c1ccccc1)c1ccccc1 ZINC000004974324 210345093 /nfs/dbraw/zinc/34/50/93/210345093.db2.gz UALMXIOMVGLJGH-UHFFFAOYSA-N 0 3 327.471 5.646 40 0 EKABHN Cc1ccsc1C(=O)C(CC(=O)c1cccs1)c1ccsc1 ZINC000006491653 563570008 /nfs/dbraw/zinc/57/00/08/563570008.db2.gz JZDDYZOENRNJRB-ZDUSSCGKSA-N 0 3 346.498 5.419 40 0 EKABHN O=C(CC(C(=O)c1ccsc1)c1cccs1)c1cccs1 ZINC000006513143 563570752 /nfs/dbraw/zinc/57/07/52/563570752.db2.gz ONLGAPULPXHIOU-LBPRGKRZSA-N 0 3 332.471 5.111 40 0 EKABHN C[C@H](NCc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000008497286 564016268 /nfs/dbraw/zinc/01/62/68/564016268.db2.gz OARFKBXQFLSDFD-UHSVVUDUSA-N 0 3 338.322 5.688 40 0 EKABHN C[C@H](NCc1cccc(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000008497381 564016271 /nfs/dbraw/zinc/01/62/71/564016271.db2.gz WRVYUCDFBSZMKQ-UHSVVUDUSA-N 0 3 338.322 5.688 40 0 EKABHN C[C@@H](NCc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000008534846 564016305 /nfs/dbraw/zinc/01/63/05/564016305.db2.gz OARFKBXQFLSDFD-XUXNNNHQSA-N 0 3 338.322 5.688 40 0 EKABHN C[C@@H](NCc1cccc(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2 ZINC000008534882 564016372 /nfs/dbraw/zinc/01/63/72/564016372.db2.gz WRVYUCDFBSZMKQ-XUXNNNHQSA-N 0 3 338.322 5.688 40 0 EKABHN CCCCC1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000009019636 211031548 /nfs/dbraw/zinc/03/15/48/211031548.db2.gz CILLEQOHMDEEAL-USSLWURLSA-N 0 3 337.507 5.266 40 0 EKABHN O=C(Nc1ccc2ccccc2c1)c1ccc(CN2CCCCC2)cc1 ZINC000010334127 563647225 /nfs/dbraw/zinc/64/72/25/563647225.db2.gz CIUWSLDIHVKFND-UHFFFAOYSA-N 0 3 344.458 5.078 40 0 EKABHN O=C(Nc1cccc2ccccc21)c1ccc(CN2CCCCC2)cc1 ZINC000010364589 564127804 /nfs/dbraw/zinc/12/78/04/564127804.db2.gz XTVPATJYJCHDCR-UHFFFAOYSA-N 0 3 344.458 5.078 40 0 EKABHN CC(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 ZINC000010371235 564017344 /nfs/dbraw/zinc/01/73/44/564017344.db2.gz QHKDSOHRCKRGEL-UHFFFAOYSA-N 0 3 336.479 5.048 40 0 EKABHN CC(C)(C)NCc1ccc(-c2ccc(Cl)cc2Br)o1 ZINC000020158475 212107533 /nfs/dbraw/zinc/10/75/33/212107533.db2.gz OCKYXZMMTWVNCE-UHFFFAOYSA-N 0 3 342.664 5.251 40 0 EKABHN CCCCNCc1ccc(-c2ccc(Cl)cc2Br)o1 ZINC000020158490 212107795 /nfs/dbraw/zinc/10/77/95/212107795.db2.gz WRDFDBNONJZPCU-UHFFFAOYSA-N 0 3 342.664 5.252 40 0 EKABHN CC(C)(C)NCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000020158606 212107727 /nfs/dbraw/zinc/10/77/27/212107727.db2.gz NYBSDXURILKDGQ-UHFFFAOYSA-N 0 3 331.765 5.507 40 0 EKABHN CCCCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000020158620 212107313 /nfs/dbraw/zinc/10/73/13/212107313.db2.gz ZAGPJLBGQACRPL-UHFFFAOYSA-N 0 3 331.765 5.509 40 0 EKABHN CCCCOc1ccc([C@@H]2NCC3(CCCC3)c3ccccc32)cc1 ZINC000022113361 212277989 /nfs/dbraw/zinc/27/79/89/212277989.db2.gz AAEJJAOCCIJMAV-QFIPXVFZSA-N 0 3 335.491 5.370 40 0 EKABHN CCCCOc1ccc([C@H]2NCC3(CCCC3)c3ccccc32)cc1 ZINC000022113364 212278069 /nfs/dbraw/zinc/27/80/69/212278069.db2.gz AAEJJAOCCIJMAV-JOCHJYFZSA-N 0 3 335.491 5.370 40 0 EKABHN CCCCC1(O)[C@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000033935987 202271005 /nfs/dbraw/zinc/27/10/05/202271005.db2.gz CILLEQOHMDEEAL-ZJJAWJATSA-N 0 3 337.507 5.266 40 0 EKABHN COc1cc(CNC(C)(C)CC(C)(C)C)c(Cl)cc1OC(C)C ZINC000036612534 213101794 /nfs/dbraw/zinc/10/17/94/213101794.db2.gz DVYKLDLJQYWWSA-UHFFFAOYSA-N 0 3 341.923 5.440 40 0 EKABHN Clc1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1 ZINC000049168817 564032547 /nfs/dbraw/zinc/03/25/47/564032547.db2.gz SLPFHDQXPQWUHQ-ZDUSSCGKSA-N 0 3 347.245 5.124 40 0 biogenic,in-vitro EKABHN CCCCn1c(O)c(C(=O)c2cccc3ccccc32)c2ccccc21 ZINC000064857687 564117948 /nfs/dbraw/zinc/11/79/48/564117948.db2.gz HLQUZHWENOKGOT-UHFFFAOYSA-N 0 3 343.426 5.531 40 0 in-vitro EKABHN c1ccc(CN2CCC[C@@H]2c2ccc(Oc3ccccc3)nc2)cc1 ZINC000072212128 563984467 /nfs/dbraw/zinc/98/44/67/563984467.db2.gz GGPYEHIWFNJTIR-OAQYLSRUSA-N 0 3 330.431 5.211 40 0 EKABHN c1ccc(CN2CCC[C@H]2c2ccc(Oc3ccccc3)nc2)cc1 ZINC000072212129 563984454 /nfs/dbraw/zinc/98/44/54/563984454.db2.gz GGPYEHIWFNJTIR-NRFANRHFSA-N 0 3 330.431 5.211 40 0 EKABHN CC(C)N(c1ccc([C@@H]2CCCN2Cc2ccccc2)cn1)C(C)C ZINC000072212945 563984506 /nfs/dbraw/zinc/98/45/06/563984506.db2.gz BGFSMTYDTASUBW-NRFANRHFSA-N 0 3 337.511 5.042 40 0 EKABHN CC(C)N(c1ccc([C@H]2CCCN2Cc2ccccc2)cn1)C(C)C ZINC000072212946 563984534 /nfs/dbraw/zinc/98/45/34/563984534.db2.gz BGFSMTYDTASUBW-OAQYLSRUSA-N 0 3 337.511 5.042 40 0 EKABHN CC(C)N(c1ncccc1[C@@H]1CCCN1Cc1ccccc1)C(C)C ZINC000072213005 563984521 /nfs/dbraw/zinc/98/45/21/563984521.db2.gz QDZJTUOTZWVBAZ-NRFANRHFSA-N 0 3 337.511 5.042 40 0 EKABHN CC(C)N(c1ncccc1[C@H]1CCCN1Cc1ccccc1)C(C)C ZINC000072213006 257689328 /nfs/dbraw/zinc/68/93/28/257689328.db2.gz QDZJTUOTZWVBAZ-OAQYLSRUSA-N 0 3 337.511 5.042 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2ccc(NC3CCCC3)nc2)cc1 ZINC000072213984 563984713 /nfs/dbraw/zinc/98/47/13/563984713.db2.gz FHMNVGKCNCXUNU-OAQYLSRUSA-N 0 3 335.495 5.163 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2ccc(NC3CCCC3)nc2)cc1 ZINC000072213985 563984661 /nfs/dbraw/zinc/98/46/61/563984661.db2.gz FHMNVGKCNCXUNU-NRFANRHFSA-N 0 3 335.495 5.163 40 0 EKABHN c1ccc(CN2CCC[C@@H]2c2cccnc2NC2CCCCC2)cc1 ZINC000072214007 563984722 /nfs/dbraw/zinc/98/47/22/563984722.db2.gz FWJYLTQBJPZGLH-OAQYLSRUSA-N 0 3 335.495 5.163 40 0 EKABHN c1ccc(CN2CCC[C@H]2c2cccnc2NC2CCCCC2)cc1 ZINC000072214008 563984670 /nfs/dbraw/zinc/98/46/70/563984670.db2.gz FWJYLTQBJPZGLH-NRFANRHFSA-N 0 3 335.495 5.163 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2cccnc2NC2CCCCC2)cc1 ZINC000072214044 563984664 /nfs/dbraw/zinc/98/46/64/563984664.db2.gz CKAAWAFQTHHUJB-JOCHJYFZSA-N 0 3 349.522 5.553 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2cccnc2NC2CCCCC2)cc1 ZINC000072214045 563984725 /nfs/dbraw/zinc/98/47/25/563984725.db2.gz CKAAWAFQTHHUJB-QFIPXVFZSA-N 0 3 349.522 5.553 40 0 EKABHN c1ccc(CN2CCC[C@@H]2c2ccc(Nc3ccccc3)nc2)cc1 ZINC000072214067 257689713 /nfs/dbraw/zinc/68/97/13/257689713.db2.gz CCWSAPHHUAIIKH-OAQYLSRUSA-N 0 3 329.447 5.162 40 0 EKABHN c1ccc(CN2CCC[C@H]2c2ccc(Nc3ccccc3)nc2)cc1 ZINC000072214068 563984658 /nfs/dbraw/zinc/98/46/58/563984658.db2.gz CCWSAPHHUAIIKH-NRFANRHFSA-N 0 3 329.447 5.162 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2ccc(Nc3ccccc3)nc2)cc1 ZINC000072214104 563984695 /nfs/dbraw/zinc/98/46/95/563984695.db2.gz LAFHCNVUVXCJQZ-JOCHJYFZSA-N 0 3 343.474 5.552 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2ccc(Nc3ccccc3)nc2)cc1 ZINC000072214105 563984688 /nfs/dbraw/zinc/98/46/88/563984688.db2.gz LAFHCNVUVXCJQZ-QFIPXVFZSA-N 0 3 343.474 5.552 40 0 EKABHN c1ccc(CN2CCC[C@@H]2c2cccnc2Nc2ccccc2)cc1 ZINC000072214127 563984691 /nfs/dbraw/zinc/98/46/91/563984691.db2.gz RSEXDVJIRPNPGM-OAQYLSRUSA-N 0 3 329.447 5.162 40 0 EKABHN c1ccc(CN2CCC[C@H]2c2cccnc2Nc2ccccc2)cc1 ZINC000072214128 563984698 /nfs/dbraw/zinc/98/46/98/563984698.db2.gz RSEXDVJIRPNPGM-NRFANRHFSA-N 0 3 329.447 5.162 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2cccnc2Nc2ccccc2)cc1 ZINC000072214164 563984673 /nfs/dbraw/zinc/98/46/73/563984673.db2.gz BQVOMJFQSAPREV-JOCHJYFZSA-N 0 3 343.474 5.552 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2cccnc2Nc2ccccc2)cc1 ZINC000072214165 563984716 /nfs/dbraw/zinc/98/47/16/563984716.db2.gz BQVOMJFQSAPREV-QFIPXVFZSA-N 0 3 343.474 5.552 40 0 EKABHN CN(c1ccccc1)c1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 ZINC000072214187 563984684 /nfs/dbraw/zinc/98/46/84/563984684.db2.gz GPVHZCGOHQCLTH-QFIPXVFZSA-N 0 3 343.474 5.187 40 0 EKABHN CN(c1ccccc1)c1ccc([C@H]2CCCN2Cc2ccccc2)cn1 ZINC000072214188 563984678 /nfs/dbraw/zinc/98/46/78/563984678.db2.gz GPVHZCGOHQCLTH-JOCHJYFZSA-N 0 3 343.474 5.187 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2ccc(N3CCCCCC3)nc2)cc1 ZINC000072216668 563985538 /nfs/dbraw/zinc/98/55/38/563985538.db2.gz LKZNUBAMZFGJIV-JOCHJYFZSA-N 0 3 349.522 5.189 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2ccc(N3CCCCCC3)nc2)cc1 ZINC000072216669 563985528 /nfs/dbraw/zinc/98/55/28/563985528.db2.gz LKZNUBAMZFGJIV-QFIPXVFZSA-N 0 3 349.522 5.189 40 0 EKABHN c1ccc(CN2CCCC[C@@H]2c2cccnc2N2CCCCCC2)cc1 ZINC000072216728 563985550 /nfs/dbraw/zinc/98/55/50/563985550.db2.gz JZFNYSGKGIPZGD-JOCHJYFZSA-N 0 3 349.522 5.189 40 0 EKABHN c1ccc(CN2CCCC[C@H]2c2cccnc2N2CCCCCC2)cc1 ZINC000072216729 563985597 /nfs/dbraw/zinc/98/55/97/563985597.db2.gz JZFNYSGKGIPZGD-QFIPXVFZSA-N 0 3 349.522 5.189 40 0 EKABHN CC(C)CN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217263 563985326 /nfs/dbraw/zinc/98/53/26/563985326.db2.gz WEOBGMZFKYQUMT-LJQANCHMSA-N 0 3 332.557 5.689 40 0 EKABHN CC(C)CN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217264 563985359 /nfs/dbraw/zinc/98/53/59/563985359.db2.gz WEOBGMZFKYQUMT-IBGZPJMESA-N 0 3 332.557 5.689 40 0 EKABHN CCCCN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217265 563985373 /nfs/dbraw/zinc/98/53/73/563985373.db2.gz XKRFOLOQRQIVSA-LJQANCHMSA-N 0 3 332.557 5.834 40 0 EKABHN CCCCN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217266 563985348 /nfs/dbraw/zinc/98/53/48/563985348.db2.gz XKRFOLOQRQIVSA-IBGZPJMESA-N 0 3 332.557 5.834 40 0 EKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217323 563985339 /nfs/dbraw/zinc/98/53/39/563985339.db2.gz IFUIFOHWOAOTQB-LJQANCHMSA-N 0 3 332.557 5.689 40 0 EKABHN CC(C)CN1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217324 563985366 /nfs/dbraw/zinc/98/53/66/563985366.db2.gz IFUIFOHWOAOTQB-IBGZPJMESA-N 0 3 332.557 5.689 40 0 EKABHN CCCCN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 ZINC000072217325 563985353 /nfs/dbraw/zinc/98/53/53/563985353.db2.gz RSNWTWQOPIKJQA-LJQANCHMSA-N 0 3 332.557 5.834 40 0 EKABHN CCCCN1CCCC[C@H]1c1cccnc1SC1CCCCC1 ZINC000072217326 563985345 /nfs/dbraw/zinc/98/53/45/563985345.db2.gz RSNWTWQOPIKJQA-IBGZPJMESA-N 0 3 332.557 5.834 40 0 EKABHN CC(C)CN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217623 563985408 /nfs/dbraw/zinc/98/54/08/563985408.db2.gz SJAHENGLRKONMZ-LJQANCHMSA-N 0 3 326.509 5.416 40 0 EKABHN CC(C)CN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217624 563985402 /nfs/dbraw/zinc/98/54/02/563985402.db2.gz SJAHENGLRKONMZ-IBGZPJMESA-N 0 3 326.509 5.416 40 0 EKABHN CCCCN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217625 563985396 /nfs/dbraw/zinc/98/53/96/563985396.db2.gz AJLDZIJFZFRNDN-LJQANCHMSA-N 0 3 326.509 5.560 40 0 EKABHN CCCCN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217626 563985389 /nfs/dbraw/zinc/98/53/89/563985389.db2.gz AJLDZIJFZFRNDN-IBGZPJMESA-N 0 3 326.509 5.560 40 0 EKABHN CC(C)CN1CCCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217683 563985424 /nfs/dbraw/zinc/98/54/24/563985424.db2.gz OVTLAVBQEBNHCK-LJQANCHMSA-N 0 3 326.509 5.416 40 0 EKABHN CC(C)CN1CCCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217684 563985415 /nfs/dbraw/zinc/98/54/15/563985415.db2.gz OVTLAVBQEBNHCK-IBGZPJMESA-N 0 3 326.509 5.416 40 0 EKABHN CCCCN1CCCC[C@@H]1c1cccnc1Sc1ccccc1 ZINC000072217685 257687576 /nfs/dbraw/zinc/68/75/76/257687576.db2.gz KMYYOUIBNRKFPK-LJQANCHMSA-N 0 3 326.509 5.560 40 0 EKABHN CCCCN1CCCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217686 563985431 /nfs/dbraw/zinc/98/54/31/563985431.db2.gz KMYYOUIBNRKFPK-IBGZPJMESA-N 0 3 326.509 5.560 40 0 EKABHN Cc1cc([C@@H]2CCCCN2Cc2ccccc2)cnc1N1CCCCC1 ZINC000072219186 563985739 /nfs/dbraw/zinc/98/57/39/563985739.db2.gz OMXNWBBCIYZQFQ-QFIPXVFZSA-N 0 3 349.522 5.108 40 0 EKABHN Cc1cc([C@H]2CCCCN2Cc2ccccc2)cnc1N1CCCCC1 ZINC000072219187 563985751 /nfs/dbraw/zinc/98/57/51/563985751.db2.gz OMXNWBBCIYZQFQ-JOCHJYFZSA-N 0 3 349.522 5.108 40 0 EKABHN Cc1cc(N2CCCCC2)ncc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072219246 563985787 /nfs/dbraw/zinc/98/57/87/563985787.db2.gz PLJHCCIQFVNHBP-QFIPXVFZSA-N 0 3 349.522 5.108 40 0 EKABHN Cc1cc(N2CCCCC2)ncc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072219247 563985778 /nfs/dbraw/zinc/98/57/78/563985778.db2.gz PLJHCCIQFVNHBP-JOCHJYFZSA-N 0 3 349.522 5.108 40 0 EKABHN Cc1nc(N2CCCCC2)ccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072219306 563985773 /nfs/dbraw/zinc/98/57/73/563985773.db2.gz FKKROVIEYZFUHI-QFIPXVFZSA-N 0 3 349.522 5.108 40 0 EKABHN Cc1nc(N2CCCCC2)ccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072219307 518192809 /nfs/dbraw/zinc/19/28/09/518192809.db2.gz FKKROVIEYZFUHI-JOCHJYFZSA-N 0 3 349.522 5.108 40 0 EKABHN Fc1cc(Br)ccc1-c1ccccc1CN1CCCCC1 ZINC000085471876 563973795 /nfs/dbraw/zinc/97/37/95/563973795.db2.gz DRYSULBSSORLBZ-UHFFFAOYSA-N 0 3 348.259 5.241 40 0 EKABHN c1ccc(CN(Cc2ccccc2)Cc2cccc3ccccc32)cc1 ZINC000090751628 563974984 /nfs/dbraw/zinc/97/49/84/563974984.db2.gz XMCBSXJAAHJEDV-UHFFFAOYSA-N 0 3 337.466 6.042 40 0 EKABHN Clc1ccccc1-c1nc2cc(CN3CCCCC3)ccc2o1 ZINC000216798897 241212783 /nfs/dbraw/zinc/21/27/83/241212783.db2.gz WWFDRAWEGKXVPG-UHFFFAOYSA-N 0 3 326.827 5.134 40 0 EKABHN CC1CCN(Cc2ccc3oc(-c4ccccc4Cl)nc3c2)CC1 ZINC000216799438 241213676 /nfs/dbraw/zinc/21/36/76/241213676.db2.gz FNJQRAGRWIFMBL-UHFFFAOYSA-N 0 3 340.854 5.380 40 0 EKABHN Clc1cccc(-c2nc3cc(CN4CCCCC4)ccc3o2)c1 ZINC000216841282 241213298 /nfs/dbraw/zinc/21/32/98/241213298.db2.gz IWXQFCHTFLDQFY-UHFFFAOYSA-N 0 3 326.827 5.134 40 0 EKABHN CC1CCN(Cc2ccc3oc(-c4cccc(Cl)c4)nc3c2)CC1 ZINC000216841532 241215223 /nfs/dbraw/zinc/21/52/23/241215223.db2.gz QLAOXEQHZAPAJB-UHFFFAOYSA-N 0 3 340.854 5.380 40 0 EKABHN CCCN(CCC)[C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000408734100 563870475 /nfs/dbraw/zinc/87/04/75/563870475.db2.gz JJSUQQZWYJADRY-IBGZPJMESA-N 0 3 344.886 5.142 40 0 EKABHN CCCN(CCC)[C@@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000408734103 563870350 /nfs/dbraw/zinc/87/03/50/563870350.db2.gz JJSUQQZWYJADRY-LJQANCHMSA-N 0 3 344.886 5.142 40 0 EKABHN CCCN(CCC)[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734500 257890190 /nfs/dbraw/zinc/89/01/90/257890190.db2.gz VJXDUQCTKNKVNH-IBGZPJMESA-N 0 3 344.886 5.142 40 0 EKABHN CCCN(CCC)[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734501 563870211 /nfs/dbraw/zinc/87/02/11/563870211.db2.gz VJXDUQCTKNKVNH-LJQANCHMSA-N 0 3 344.886 5.142 40 0 EKABHN Fc1ccc(OCCN2CCCCC2)c(Oc2cccc(Cl)c2)c1 ZINC000585265008 563981077 /nfs/dbraw/zinc/98/10/77/563981077.db2.gz BNLJRDDKRGOGKF-UHFFFAOYSA-N 0 3 349.833 5.136 40 0 EKABHN Fc1cccc(OCCN2CCCCC2)c1Oc1cccc(Cl)c1 ZINC000585265086 564081051 /nfs/dbraw/zinc/08/10/51/564081051.db2.gz FXBBWLGDBWGTKK-UHFFFAOYSA-N 0 3 349.833 5.136 40 0 EKABHN Fc1ccc(Oc2ccc(Cl)cc2)c(OCCN2CCCCC2)c1 ZINC000585265390 564081060 /nfs/dbraw/zinc/08/10/60/564081060.db2.gz NIHJTSGOLQHJAN-UHFFFAOYSA-N 0 3 349.833 5.136 40 0 EKABHN Fc1cccc(OCCN2CCCCC2)c1Oc1ccc(Cl)cc1 ZINC000585265405 564081062 /nfs/dbraw/zinc/08/10/62/564081062.db2.gz NOYDKDLEFJVSIW-UHFFFAOYSA-N 0 3 349.833 5.136 40 0 EKABHN