smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2cccc(C)c2)on1 ZINC000019234996 202001827 /nfs/dbraw/zinc/00/18/27/202001827.db2.gz OJSDGMNTAJGXCV-SFHVURJKSA-N 0 1 336.439 4.409 40 0 EIABMN O=C(Nc1cccc(F)c1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039766959 202162859 /nfs/dbraw/zinc/16/28/59/202162859.db2.gz XEAWACXNGIWIKN-UHFFFAOYSA-N 0 1 346.833 4.330 40 0 EIABMN Cc1cccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 ZINC000039752712 202162948 /nfs/dbraw/zinc/16/29/48/202162948.db2.gz HLCMQOGUABAKTG-UHFFFAOYSA-N 0 1 342.870 4.499 40 0 EIABMN Cc1cccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)c1C ZINC000039762101 202163200 /nfs/dbraw/zinc/16/32/00/202163200.db2.gz BLVDEMRRIFOOSI-UHFFFAOYSA-N 0 1 340.442 4.293 40 0 EIABMN Cc1ccc(CN(CCCn2ccnc2)Cc2cc(F)cc(F)c2)o1 ZINC000036740262 202331121 /nfs/dbraw/zinc/33/11/21/202331121.db2.gz XQSWBUOABHDBIE-UHFFFAOYSA-N 0 1 345.393 4.155 40 0 EIABMN O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000019625078 212051926 /nfs/dbraw/zinc/05/19/26/212051926.db2.gz PFJIIIZGBHEFKC-HBNTYKKESA-N 0 1 337.345 4.347 40 0 EIABMN Cc1n[nH]c2c1[C@@]1(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C2 ZINC000105363733 204144302 /nfs/dbraw/zinc/14/43/02/204144302.db2.gz GHWUZZCCPXLMSI-VHKLNFGVSA-N 0 1 328.500 4.135 40 0 EIABMN O=C(Nc1ccc2nc(-c3ccc(O)cc3)[nH]c2c1)C1CCCCC1 ZINC000006694550 563578209 /nfs/dbraw/zinc/57/82/09/563578209.db2.gz XLCBBSHFKAGITD-UHFFFAOYSA-N 0 1 335.407 4.454 40 0 EIABMN CC[C@@H]1c2ccc(C)n2CCN1C(=O)c1n[nH]c(-c2ccccc2)c1C ZINC000012116946 563653940 /nfs/dbraw/zinc/65/39/40/563653940.db2.gz VVZDKTFKSMTAMP-QGZVFWFLSA-N 0 1 348.450 4.102 40 0 EIABMN COc1nc2cc(C)ccc2cc1CN(C)[C@H](C)Cc1ccccn1 ZINC000012148175 563655129 /nfs/dbraw/zinc/65/51/29/563655129.db2.gz WPQULQIPSZNRHL-MRXNPFEDSA-N 0 1 335.451 4.010 40 0 EIABMN Cc1c(C(=O)N2CCn3cccc3[C@H]2C(C)C)n[nH]c1-c1ccccc1 ZINC000012147490 563655190 /nfs/dbraw/zinc/65/51/90/563655190.db2.gz SHMLMFDFUGPITR-HXUWFJFHSA-N 0 1 348.450 4.040 40 0 EIABMN COc1ccc(CN2CCCCC[C@@H]2c2cc(C)no2)c(OC)c1 ZINC000019120279 563854016 /nfs/dbraw/zinc/85/40/16/563854016.db2.gz VHRBOVHKOMCDHD-QGZVFWFLSA-N 0 1 330.428 4.118 40 0 EIABMN COc1ccc(CN2CCCCC[C@H]2c2cc(C)no2)c(OC)c1 ZINC000019120282 563854057 /nfs/dbraw/zinc/85/40/57/563854057.db2.gz VHRBOVHKOMCDHD-KRWDZBQOSA-N 0 1 330.428 4.118 40 0 EIABMN CCOc1ccc(-c2n[nH]c(-c3ccccc3Cl)n2)cc1OC ZINC000085384400 563986223 /nfs/dbraw/zinc/98/62/23/563986223.db2.gz JFOHDXGLDOQXIE-UHFFFAOYSA-N 0 1 329.787 4.199 40 0 EIABMN CCOc1ccc(-c2n[nH]c(-c3cccc(F)c3)n2)cc1OCC ZINC000085385209 563986257 /nfs/dbraw/zinc/98/62/57/563986257.db2.gz LHNAOTRGPLOFFG-UHFFFAOYSA-N 0 1 327.359 4.075 40 0 EIABMN CCOc1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1OCC ZINC000085385209 563986258 /nfs/dbraw/zinc/98/62/58/563986258.db2.gz LHNAOTRGPLOFFG-UHFFFAOYSA-N 0 1 327.359 4.075 40 0 EIABMN OCCNC(=Nc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000408822206 564007442 /nfs/dbraw/zinc/00/74/42/564007442.db2.gz IKBMQIWAOZJDBV-UHFFFAOYSA-N 0 1 330.431 4.098 40 0 EIABMN COc1ccccc1NCc1n[nH]c(=S)n1-c1ccc(C)cc1C ZINC000040163747 564045715 /nfs/dbraw/zinc/04/57/15/564045715.db2.gz RAWZFVXDAQEYLU-UHFFFAOYSA-N 0 1 340.452 4.167 40 0 EIABMN COc1ccccc1NCc1n[nH]c(=S)n1-c1c(C)cccc1C ZINC000040163749 564045750 /nfs/dbraw/zinc/04/57/50/564045750.db2.gz OWXOGTCMROVTET-UHFFFAOYSA-N 0 1 340.452 4.167 40 0 EIABMN CCNc1cc(N2CCc3cc(Cl)ccc3C2)nc(C(C)C)n1 ZINC000328987064 564071237 /nfs/dbraw/zinc/07/12/37/564071237.db2.gz IAJWDPHBARYGSN-UHFFFAOYSA-N 0 1 330.863 4.248 40 0 EIABMN O=C(NC1CCCCCCC1)C1CCN(Cc2ccccc2F)CC1 ZINC000009063548 564127643 /nfs/dbraw/zinc/12/76/43/564127643.db2.gz UHQVXTFXVDYAGR-UHFFFAOYSA-N 0 1 346.490 4.267 40 0 EIABMN FC(F)(F)Oc1ccc(Br)c2nc(C(F)(F)F)[nH]c21 ZINC000258840274 1034724233 /nfs/dbraw/zinc/72/42/33/1034724233.db2.gz ZOZRBSDGIRONNE-UHFFFAOYSA-N 0 1 349.028 4.243 40 0 EIABMN COc1ccc(C2(NCc3cccc(Oc4ncccn4)c3)CC2)cc1 ZINC000012238683 201834417 /nfs/dbraw/zinc/83/44/17/201834417.db2.gz NHELXKWKOLETCI-UHFFFAOYSA-N 0 1 347.418 4.056 40 0 EIABMN O=C(Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1)c1ccco1 ZINC000005409211 201056922 /nfs/dbraw/zinc/05/69/22/201056922.db2.gz WTLPTEJKCIOGLQ-UHFFFAOYSA-N 0 1 344.330 4.216 40 0 EIABMN Nc1nc(-c2ccccc2)c(Cl)c(-c2cc(Cl)ccc2O)n1 ZINC000001616398 563396694 /nfs/dbraw/zinc/39/66/94/563396694.db2.gz ASVMCLHZCMJDDQ-UHFFFAOYSA-N 0 1 332.190 4.405 40 0 EIABMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1CC ZINC000408555226 563472092 /nfs/dbraw/zinc/47/20/92/563472092.db2.gz FKHXCHBJULFSBS-UHFFFAOYSA-N 0 1 339.844 4.102 40 0 EIABMN Cc1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000003501219 563485825 /nfs/dbraw/zinc/48/58/25/563485825.db2.gz GFWUIVLXOBFPLZ-UHFFFAOYSA-N 0 1 331.828 4.256 40 0 EIABMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)c1ccccc1 ZINC000004168655 563496866 /nfs/dbraw/zinc/49/68/66/563496866.db2.gz ZACJBTQYFHCMKJ-UHFFFAOYSA-N 0 1 329.812 4.100 40 0 EIABMN O=C(Nc1ccc(-c2nc3ccc(O)cc3[nH]2)cc1)C1CCCCC1 ZINC000005907864 563553958 /nfs/dbraw/zinc/55/39/58/563553958.db2.gz IMNXROAXNPLKHP-UHFFFAOYSA-N 0 1 335.407 4.454 40 0 EIABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(C)ccc1C ZINC000408701477 563586732 /nfs/dbraw/zinc/58/67/32/563586732.db2.gz YNNHXZMEPWJUTG-UHFFFAOYSA-N 0 1 333.453 4.236 40 0 EIABMN Fc1cc(CN2CCC(c3[nH]nc4ncccc43)CC2)ccc1Cl ZINC000012670189 563667543 /nfs/dbraw/zinc/66/75/43/563667543.db2.gz YOHMIQUBAVHQMZ-UHFFFAOYSA-N 0 1 344.821 4.130 40 0 EIABMN Fc1ccccc1C1(NCc2n[nH]nc2-c2ccccc2)CCCC1 ZINC000019373952 563855858 /nfs/dbraw/zinc/85/58/58/563855858.db2.gz BMGQWKGDYCOSDP-UHFFFAOYSA-N 0 1 336.414 4.170 40 0 EIABMN Fc1ccccc1C1(NCc2[nH]nnc2-c2ccccc2)CCCC1 ZINC000019373952 563855861 /nfs/dbraw/zinc/85/58/61/563855861.db2.gz BMGQWKGDYCOSDP-UHFFFAOYSA-N 0 1 336.414 4.170 40 0 EIABMN Cc1ccc(CNCc2cc3cc4c(cc3nc2Cl)OCO4)cc1 ZINC000013998720 563982544 /nfs/dbraw/zinc/98/25/44/563982544.db2.gz FBUAWOUVBIPWHA-UHFFFAOYSA-N 0 1 340.810 4.215 40 0 EIABMN O=C(Nc1ccc(F)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063394 564016603 /nfs/dbraw/zinc/01/66/03/564016603.db2.gz VNUWQBIMRQQRGB-UHFFFAOYSA-N 0 1 346.833 4.330 40 0 EIABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C)c1C ZINC000223433737 564039984 /nfs/dbraw/zinc/03/99/84/564039984.db2.gz RPSSCMPZABDVTM-UHFFFAOYSA-N 0 1 341.885 4.480 40 0 EIABMN Cc1cc(Nc2ccncc2)n2ncc(-c3ccc(Cl)cc3)c2n1 ZINC000002358758 564133571 /nfs/dbraw/zinc/13/35/71/564133571.db2.gz BIFXCCIJGJVEMZ-UHFFFAOYSA-N 0 1 335.798 4.497 40 0 EIABMN Cc1noc(-c2cn[nH]c2[C@@H]2CCCN2Cc2ccccc2C)c1C ZINC000019237194 202000874 /nfs/dbraw/zinc/00/08/74/202000874.db2.gz KVMULXMXHOEGQQ-SFHVURJKSA-N 0 1 336.439 4.327 40 0 EIABMN Fc1ccccc1CN1CCC(c2nnc(-c3cccs3)o2)CC1 ZINC000019348923 202005850 /nfs/dbraw/zinc/00/58/50/202005850.db2.gz KWAGTIIBRALLBC-UHFFFAOYSA-N 0 1 343.427 4.317 40 0 EIABMN Cc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000039773511 202162572 /nfs/dbraw/zinc/16/25/72/202162572.db2.gz UFEHOXKWZKTZFS-UHFFFAOYSA-N 0 1 342.870 4.499 40 0 EIABMN O=C(Nc1ccc(F)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039750431 202162693 /nfs/dbraw/zinc/16/26/93/202162693.db2.gz DBKIYZKATHLGJA-UHFFFAOYSA-N 0 1 346.833 4.330 40 0 EIABMN CC(C)c1nccn1-c1cccc([C@@H]2CCCN2Cc2cccnc2)n1 ZINC000072379063 203211319 /nfs/dbraw/zinc/21/13/19/203211319.db2.gz KXTRASNIXGTSOQ-IBGZPJMESA-N 0 1 347.466 4.123 40 0 EIABMN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCC[C@H]2c2ccccn2)o1 ZINC000257264691 244357569 /nfs/dbraw/zinc/35/75/69/244357569.db2.gz LVRDLDDJHGZKPX-IBGZPJMESA-N 0 1 348.402 4.377 40 0 EIABMN Cc1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1C ZINC000009063460 257862116 /nfs/dbraw/zinc/86/21/16/257862116.db2.gz RDQYQSVODWKRNM-UHFFFAOYSA-N 0 1 340.442 4.293 40 0 EIABMN CCN(CC)CC(=O)Nc1ccc(Cl)cc1Cc1ccccc1 ZINC000001565068 563392541 /nfs/dbraw/zinc/39/25/41/563392541.db2.gz SCLSATWHFHMVTM-UHFFFAOYSA-N 0 1 330.859 4.211 40 0 EIABMN COc1ccc(CN2Cc3cc(OC)c(OC)cc3CC2(C)C)cc1 ZINC000006754923 563585265 /nfs/dbraw/zinc/58/52/65/563585265.db2.gz RORFLMBGUVYSPO-UHFFFAOYSA-N 0 1 341.451 4.049 40 0 EIABMN CCc1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000039750899 563900695 /nfs/dbraw/zinc/90/06/95/563900695.db2.gz PMCMHLKGBOIDIZ-UHFFFAOYSA-N 0 1 340.442 4.239 40 0 EIABMN Fc1ccc(CN(CCCn2ccnc2)Cc2ccccc2F)cc1 ZINC000043277665 563925476 /nfs/dbraw/zinc/92/54/76/563925476.db2.gz HAROJFDQANRUMW-UHFFFAOYSA-N 0 1 341.405 4.254 40 0 EIABMN CC[C@H](C(=O)N1[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2)c1ccccc1 ZINC000085471083 563930739 /nfs/dbraw/zinc/93/07/39/563930739.db2.gz CIFIUKWHRADVGO-BDTNDASRSA-N 0 1 348.490 4.056 40 0 EIABMN CCOc1ccc2nc(S[C@@H]3C(=O)[C@H]4CC[C@]3(C)C4(C)C)[nH]c2c1 ZINC000006380913 564014731 /nfs/dbraw/zinc/01/47/31/564014731.db2.gz DMHROJCTYQWEMO-FXHACXQTSA-N 0 1 344.480 4.448 40 0 EIABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000223434241 564039959 /nfs/dbraw/zinc/03/99/59/564039959.db2.gz FDVIWDMOWJYRMH-UHFFFAOYSA-N 0 1 341.885 4.480 40 0 EIABMN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC/C=C/c1ccccc1 ZINC000079439955 568420558 /nfs/dbraw/zinc/42/05/58/568420558.db2.gz UPYWPYCSSYXYAJ-FWVUHSSSSA-N 0 1 330.472 4.031 40 0 EIABMN Cc1cc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2ccccc2C)on1 ZINC000019237205 202000912 /nfs/dbraw/zinc/00/09/12/202000912.db2.gz TXCVIJJNRDYMTD-SFHVURJKSA-N 0 1 336.439 4.409 40 0 EIABMN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C)c(C)cc1C ZINC000022258993 202081850 /nfs/dbraw/zinc/08/18/50/202081850.db2.gz LEVOHZUEPIJFSO-UHFFFAOYSA-N 0 1 339.844 4.075 40 0 EIABMN Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCCN3)n2)c1 ZINC000257205982 244132421 /nfs/dbraw/zinc/13/24/21/244132421.db2.gz BBJHOFFARUNJHZ-QGZVFWFLSA-N 0 1 349.413 4.236 40 0 EIABMN Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CNCc1ccccc1 ZINC000057541656 132200698 /nfs/dbraw/zinc/20/06/98/132200698.db2.gz LHSWQSHIKRJTJV-KRWDZBQOSA-N 0 1 336.479 4.404 40 0 EIABMN Cc1cc2nc(-c3ccc(I)cc3)[nH]c2c(C)c1 ZINC000070462766 564063670 /nfs/dbraw/zinc/06/36/70/564063670.db2.gz FEDHAJYTQWSMIT-UHFFFAOYSA-N 0 1 348.187 4.451 40 0 EIABMN Cc1ccc2nc(C3CCN(C(=O)C4CCCCC4)CC3)[nH]c2c1 ZINC000005626029 563543308 /nfs/dbraw/zinc/54/33/08/563543308.db2.gz SIAVQQMUJRIADO-UHFFFAOYSA-N 0 1 325.456 4.158 40 0 EIABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1c(C)cccc1C ZINC000408700438 563583943 /nfs/dbraw/zinc/58/39/43/563583943.db2.gz GAFLIJJDTRXTHB-UHFFFAOYSA-N 0 1 333.453 4.236 40 0 EIABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(C)c1C ZINC000408700948 563588376 /nfs/dbraw/zinc/58/83/76/563588376.db2.gz OUKDAORNIJZJCR-UHFFFAOYSA-N 0 1 333.453 4.236 40 0 EIABMN Cc1c2cccc(C)c2oc1C(=O)NCCCN1Cc2ccccc2C1 ZINC000012193306 563655878 /nfs/dbraw/zinc/65/58/78/563655878.db2.gz QMVDUSINOZTPBY-UHFFFAOYSA-N 0 1 348.446 4.185 40 0 EIABMN CN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CC1 ZINC000072215397 563985175 /nfs/dbraw/zinc/98/51/75/563985175.db2.gz ACECEPREPYDIJR-MRXNPFEDSA-N 0 1 331.460 4.142 40 0 EIABMN COc1ccc(-n2c(CNc3cccc(Cl)c3)n[nH]c2=S)cc1 ZINC000004973835 564005708 /nfs/dbraw/zinc/00/57/08/564005708.db2.gz OLZDUMXYMZBMGB-UHFFFAOYSA-N 0 1 346.843 4.204 40 0 EIABMN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000005617771 564014228 /nfs/dbraw/zinc/01/42/28/564014228.db2.gz MYPZYVWBNICUHX-UHFFFAOYSA-N 0 1 349.761 4.468 40 0 EIABMN COc1ccc(-n2[nH]c(CSc3ccc(C)cc3)cc2=O)cc1 ZINC000009939646 564016982 /nfs/dbraw/zinc/01/69/82/564016982.db2.gz ICTJANMXCQNLBQ-UHFFFAOYSA-N 0 1 326.421 4.187 40 0 EIABMN Fc1ccccc1CN(CCCn1ccnc1)Cc1ccsc1 ZINC000013991313 564020792 /nfs/dbraw/zinc/02/07/92/564020792.db2.gz TXUNPLVYHLKCJI-UHFFFAOYSA-N 0 1 329.444 4.176 40 0 EIABMN CC[C@@H](C)O[P@](=O)(O[C@@H](C)CC)[C@@H](O)C(Cl)(Cl)Cl ZINC000016610331 564024651 /nfs/dbraw/zinc/02/46/51/564024651.db2.gz YNPDVDFFTXYYSL-BXVFETGGSA-N 0 1 341.599 4.498 40 0 EIABMN O=C(CNCc1ccccc1)Nc1ccccc1Oc1ccccc1 ZINC000057711884 564035076 /nfs/dbraw/zinc/03/50/76/564035076.db2.gz WQXAUYJGLLZPRE-UHFFFAOYSA-N 0 1 332.403 4.207 40 0 EIABMN O=C(NCC1=CCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000224535789 564043080 /nfs/dbraw/zinc/04/30/80/564043080.db2.gz NPNZCHQUCBRXPF-UHFFFAOYSA-N 0 1 346.902 4.169 40 0 EIABMN O=C(NCC1=CCCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 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Cc1ccc(S(=O)(=O)Nc2nc3c(ccc(C)c3C)s2)cc1 ZINC000008864604 211013499 /nfs/dbraw/zinc/01/34/99/211013499.db2.gz GKKPOPRMLHDHMU-UHFFFAOYSA-N 0 1 332.450 4.022 40 0 EIABMN CN1[C@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1 ZINC000004787611 210278432 /nfs/dbraw/zinc/27/84/32/210278432.db2.gz IDEMKXUAULKYJV-PMACEKPBSA-N 0 1 335.447 4.385 40 0 EIABMN Cc1cccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)[nH]c21 ZINC000000187330 563255535 /nfs/dbraw/zinc/25/55/35/563255535.db2.gz WOHDJUXLVWRGMI-UHFFFAOYSA-N 0 1 342.402 4.373 40 0 EIABMN CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1C ZINC000072215200 563985141 /nfs/dbraw/zinc/98/51/41/563985141.db2.gz DSBYWWZDGQDTFM-HOCLYGCPSA-N 0 1 333.476 4.388 40 0 EIABMN Cc1ccc2nc(C3CCN(C(=O)c4ccccc4C)CC3)[nH]c2c1 ZINC000005626047 564006104 /nfs/dbraw/zinc/00/61/04/564006104.db2.gz VOQCNRDKLPROPD-UHFFFAOYSA-N 0 1 333.435 4.200 40 0 EIABMN O=C([O-])[C@@H]1C[NH2+][C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)S1 ZINC000408979478 564008619 /nfs/dbraw/zinc/00/86/19/564008619.db2.gz QZHKKSSRRKMXLP-QWHCGFSZSA-N 0 1 344.219 4.042 40 0 EIABMN O=S(=O)(Nc1cccc(Cl)c1)c1cc(Cl)ccc1Cl ZINC000000324714 564012382 /nfs/dbraw/zinc/01/23/82/564012382.db2.gz SOCGQTLJSOYTOH-UHFFFAOYSA-N 0 1 336.627 4.448 40 0 EIABMN Fc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1 ZINC000049170535 564032641 /nfs/dbraw/zinc/03/26/41/564032641.db2.gz GDARKSVQEYQOLM-AWEZNQCLSA-N 0 1 341.361 4.004 40 0 biogenic,in-vitro EIABMN O=C(NCC1CCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000224537625 564043089 /nfs/dbraw/zinc/04/30/89/564043089.db2.gz DFOAVEDTQZDDME-UHFFFAOYSA-N 0 1 348.918 4.249 40 0 EIABMN COc1cc2sc(Nc3nc4ccccc4s3)nc2c(N)c1 ZINC000057352476 564091575 /nfs/dbraw/zinc/09/15/75/564091575.db2.gz WLCDSFKTSHAICA-UHFFFAOYSA-N 0 1 328.422 4.240 40 0 EIABMN COc1cc(Nc2ccnc3cc(OC)c(OC)cc32)cc(OC)c1 ZINC000065005340 564099523 /nfs/dbraw/zinc/09/95/23/564099523.db2.gz VUHWUTBLZRZKST-UHFFFAOYSA-N 0 1 340.379 4.013 40 0 EIABMN CC(C)(C)Cc1nnc(CCNc2cccc(C(F)(F)F)c2)[nH]1 ZINC000062719312 564133841 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CCOC(=O)c1ccc(-c2ccc(CNCc3cccs3)o2)cc1 ZINC000007519922 564015574 /nfs/dbraw/zinc/01/55/74/564015574.db2.gz LOOGWKRJVQCNEP-UHFFFAOYSA-N 0 1 341.432 4.475 40 0 EIABMN CC[C@H](C)NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225264896 564045592 /nfs/dbraw/zinc/04/55/92/564045592.db2.gz CNCUPUPLANUHDG-NSHDSACASA-N 0 1 327.815 4.412 40 0 EIABMN CCc1cc(N2Cc3ccccc3C[C@@H]2C)nc(NC2CCCC2)n1 ZINC000329067377 564072097 /nfs/dbraw/zinc/07/20/97/564072097.db2.gz YIJUYZQBDCVGDL-HNNXBMFYSA-N 0 1 336.483 4.345 40 0 EIABMN COc1ccccc1NCc1n[nH]c(=S)n1-c1cccc(C)c1C ZINC000040163746 213278502 /nfs/dbraw/zinc/27/85/02/213278502.db2.gz CZMVZSHEFNKTEJ-UHFFFAOYSA-N 0 1 340.452 4.167 40 0 EIABMN O=C(Nc1ccccc1F)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000038849228 213227772 /nfs/dbraw/zinc/22/77/72/213227772.db2.gz GJEMNCYKAFLLSI-OAHLLOKOSA-N 0 1 346.833 4.330 40 0 EIABMN Cc1cc(-c2cn[nH]c2[C@H]2CCCCN2Cc2ccccc2C)on1 ZINC000019237206 212007749 /nfs/dbraw/zinc/00/77/49/212007749.db2.gz TXCVIJJNRDYMTD-GOSISDBHSA-N 0 1 336.439 4.409 40 0 EIABMN CCCn1nc(C)c(CNC2(c3ccccc3OC)CCCC2)c1C ZINC000012344829 211352507 /nfs/dbraw/zinc/35/25/07/211352507.db2.gz KBSJWTIZOMAJLL-UHFFFAOYSA-N 0 1 341.499 4.478 40 0 EIABMN Cc1c(C(=O)N2CCn3cccc3[C@@H]2C(C)C)n[nH]c1-c1ccccc1 ZINC000012147489 211308150 /nfs/dbraw/zinc/30/81/50/211308150.db2.gz SHMLMFDFUGPITR-FQEVSTJZSA-N 0 1 348.450 4.040 40 0 EIABMN CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C ZINC000072214752 257689731 /nfs/dbraw/zinc/68/97/31/257689731.db2.gz NHTXZKJFSZAGEN-INIZCTEOSA-N 0 1 333.476 4.390 40 0 EIABMN CCCCSc1[nH]c(=O)nc2c1nc(SC)n2-c1ccccc1 ZINC000017298987 563842326 /nfs/dbraw/zinc/84/23/26/563842326.db2.gz HFAJGXAUQSWMIM-UHFFFAOYSA-N 0 1 346.481 4.135 40 0 EIABMN Cc1ccc(C)c2[nH]c(=O)c(CNCc3ccccc3Cl)cc12 ZINC000013998564 563982542 /nfs/dbraw/zinc/98/25/42/563982542.db2.gz DIKJLZKDRGGXBA-UHFFFAOYSA-N 0 1 326.827 4.088 40 0 EIABMN O=C(CN(c1n[nH]c(=S)s1)c1ccccc1)c1ccccc1 ZINC000008435934 564035715 /nfs/dbraw/zinc/03/57/15/564035715.db2.gz VFMHUIPXUAFMIC-UHFFFAOYSA-N 0 1 327.434 4.222 40 0 EIABMN COc1ccc(F)cc1S(=O)(=O)Nc1c(C)cccc1C(C)C ZINC000223691428 564040663 /nfs/dbraw/zinc/04/06/63/564040663.db2.gz NAOAGVLGMRZDLJ-UHFFFAOYSA-N 0 1 337.416 4.067 40 0 EIABMN CCc1ccccc1NS(=O)(=O)c1cc(C(C)C)ccc1OC ZINC000026843974 564040829 /nfs/dbraw/zinc/04/08/29/564040829.db2.gz SUKZSPWIWUYAQO-UHFFFAOYSA-N 0 1 333.453 4.182 40 0 EIABMN Cc1nc(-c2ccccc2C(=O)[O-])cc([C@H]2CCCC[N@@H+]2C(C)C)n1 ZINC000257332493 564055630 /nfs/dbraw/zinc/05/56/30/564055630.db2.gz XXNKJZQZECMLMX-LJQANCHMSA-N 0 1 339.439 4.086 40 0 EIABMN Oc1c(Cl)cc(Nc2cc(Cl)nc(CC3CC3)n2)cc1Cl ZINC000329049096 564071909 /nfs/dbraw/zinc/07/19/09/564071909.db2.gz UOKIOARDPSFZSW-UHFFFAOYSA-N 0 1 344.629 4.260 40 0 EIABMN CCc1cc(N2Cc3ccccc3CC2(C)C)nc(N[C@H](C)CC)n1 ZINC000329043091 564071821 /nfs/dbraw/zinc/07/18/21/564071821.db2.gz SREKGPDXIOQQQG-OAHLLOKOSA-N 0 1 338.499 4.013 40 0 EIABMN CCc1cc(N2Cc3ccccc3C[C@H]2C)nc(NC2CCCC2)n1 ZINC000329067378 564072106 /nfs/dbraw/zinc/07/21/06/564072106.db2.gz YIJUYZQBDCVGDL-OAHLLOKOSA-N 0 1 336.483 4.345 40 0 EIABMN