smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1 ZINC000001223304 194075368 /nfs/dbraw/zinc/07/53/68/194075368.db2.gz XUXKONYGVWAKSN-UHFFFAOYSA-N 0 0 477.590 4.284 40 10 JICBRN COc1ccc(/C=C2/C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)cc1Br ZINC000003465056 194330998 /nfs/dbraw/zinc/33/09/98/194330998.db2.gz IPCJXUXTKMCMAF-UJADIJFVSA-N 0 0 455.337 4.434 40 10 JICBRN Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)cc1 ZINC000006245085 194421917 /nfs/dbraw/zinc/42/19/17/194421917.db2.gz MLDRYLCLTQFVHF-MHZLTWQESA-N 0 0 498.631 4.495 40 10 JICBRN COc1ccc(N2CCN(C(=S)NCC(=O)N3c4ccccc4[C@@H](C)CC3(C)C)CC2)cc1 ZINC000009939199 195028776 /nfs/dbraw/zinc/02/87/76/195028776.db2.gz AMVDKASCFNZOEW-IBGZPJMESA-N 0 0 466.651 4.011 40 10 JICBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)nc1C ZINC000012642998 195072150 /nfs/dbraw/zinc/07/21/50/195072150.db2.gz CLQYPUMILRSOHE-UHFFFAOYSA-N 0 0 471.520 4.064 40 10 JICBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000058865665 195385824 /nfs/dbraw/zinc/38/58/24/195385824.db2.gz XTTLOYJGAAJYAL-UHFFFAOYSA-N 0 0 454.391 4.439 40 10 JICBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12 ZINC000096299681 130053591 /nfs/dbraw/zinc/05/35/91/130053591.db2.gz JHGQQVKCJCBYCT-NJYVYQBISA-N 0 0 493.849 4.313 40 10 JICBRN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c32)C1=O ZINC000013562951 520890914 /nfs/dbraw/zinc/89/09/14/520890914.db2.gz UZGMHUJZEKAFQU-UNOMPAQXSA-N 0 0 475.302 4.010 40 10 JICBRN COc1ccc(C=C2SC(=S)N(C=Cc3nc4ccccc4[nH]c3=O)C2=O)cc1OC ZINC000008665213 523414925 /nfs/dbraw/zinc/41/49/25/523414925.db2.gz FKFQTEVLSPYHGD-JRAPCTTGSA-N 0 0 451.529 4.225 40 10 JICBRN COc1ccc(C(=O)Oc2c(Cl)cc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1OC ZINC000041078418 523771969 /nfs/dbraw/zinc/77/19/69/523771969.db2.gz VOPFXSYYTAIAAP-OIKPAHRISA-N 0 0 497.891 4.035 40 10 JICBRN COc1ccc(C2=NN(C(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H](c3ccccc3O)C2)cc1 ZINC000022564957 523876963 /nfs/dbraw/zinc/87/69/63/523876963.db2.gz BWSYUYRIOQHIJC-LJQANCHMSA-N 0 0 458.440 4.302 40 10 JICBRN COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)CC2)cc1 ZINC000020452287 524419726 /nfs/dbraw/zinc/41/97/26/524419726.db2.gz CIFIOBJUQQXSQL-UHFFFAOYSA-N 0 0 485.993 4.112 40 10 JICBRN CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccco3)cc2c1 ZINC000000875213 553811932 /nfs/dbraw/zinc/81/19/32/553811932.db2.gz DYLQSKYMXPNVRD-UHFFFAOYSA-N 0 0 475.570 4.489 40 10 JICBRN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 ZINC000008765635 554666242 /nfs/dbraw/zinc/66/62/42/554666242.db2.gz CHODGBIJIVNRNU-AQTBWJFISA-N 0 0 458.536 4.232 40 10 JICBRN CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)cc1 ZINC000008819187 554704052 /nfs/dbraw/zinc/70/40/52/554704052.db2.gz LPJNGPNXFSEBFU-HKWRFOASSA-N 0 0 484.599 4.492 40 10 JICBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000008819470 554704946 /nfs/dbraw/zinc/70/49/46/554704946.db2.gz HMYDAFHIQFJQAV-JAIQZWGSSA-N 0 0 486.571 4.053 40 10 JICBRN O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccn1 ZINC000008820014 554706262 /nfs/dbraw/zinc/70/62/62/554706262.db2.gz MVHHGTVPIWTZIE-AQTBWJFISA-N 0 0 455.561 4.211 40 10 JICBRN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(I)cc1 ZINC000008820263 554706881 /nfs/dbraw/zinc/70/68/81/554706881.db2.gz VNDKIWABLXZROS-GXDHUFHOSA-N 0 0 484.340 4.114 40 10 JICBRN CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 ZINC000008820267 554707128 /nfs/dbraw/zinc/70/71/28/554707128.db2.gz QNYXPGBFNBKDBU-NBVRZTHBSA-N 0 0 458.561 4.467 40 10 JICBRN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1SC(=S)N(Cc3ccco3)C1=O)CCCC2 ZINC000009189414 554961453 /nfs/dbraw/zinc/96/14/53/554961453.db2.gz QCDNXIWVXVVPBT-OAHLLOKOSA-N 0 0 478.617 4.154 40 10 JICBRN COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000013399987 555395433 /nfs/dbraw/zinc/39/54/33/555395433.db2.gz FUMGREHIRJTPFD-UYRXBGFRSA-N 0 0 472.588 4.251 40 10 JICBRN CN(c1ccccc1C(=O)NCc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000013632182 555541893 /nfs/dbraw/zinc/54/18/93/555541893.db2.gz PWJIYMRVKMRNOB-UHFFFAOYSA-N 0 0 463.603 4.432 40 10 JICBRN Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000013648966 555553264 /nfs/dbraw/zinc/55/32/64/555553264.db2.gz OFIYZDSDUCZDEY-UHFFFAOYSA-N 0 0 455.624 4.090 40 10 JICBRN Cc1ccc(C)c(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000013649752 555554106 /nfs/dbraw/zinc/55/41/06/555554106.db2.gz VFBFFSUTMYWDEQ-UHFFFAOYSA-N 0 0 477.630 4.415 40 10 JICBRN O=C(NCc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000013669246 555558987 /nfs/dbraw/zinc/55/89/87/555558987.db2.gz QFFZTZOTSFFATI-UHFFFAOYSA-N 0 0 462.015 4.045 40 10 JICBRN C[C@H](C(=O)NCc1ccc(N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000010113219 555626670 /nfs/dbraw/zinc/62/66/70/555626670.db2.gz SXERSQVWUOKTSV-MRXNPFEDSA-N 0 0 484.449 4.455 40 10 JICBRN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC3)cc2)c2ccccc2C)cc1 ZINC000010113534 555627515 /nfs/dbraw/zinc/62/75/15/555627515.db2.gz KJIUPSJBMSXATE-UHFFFAOYSA-N 0 0 477.630 4.415 40 10 JICBRN COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCSCc2[nH]cnc2C)cc1 ZINC000020288901 555759005 /nfs/dbraw/zinc/75/90/05/555759005.db2.gz CKZFPTQRMHDOEB-QJOMJCCJSA-N 0 0 479.581 4.414 40 10 JICBRN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000018077484 556284156 /nfs/dbraw/zinc/28/41/56/556284156.db2.gz RTNQMKNNIHANBW-PWRODBHTSA-N 0 0 475.859 4.174 40 10 JICBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000018176990 556298332 /nfs/dbraw/zinc/29/83/32/556298332.db2.gz DWVIMUKLUCBMSU-HKBOAZHASA-N 0 0 457.869 4.035 40 10 JICBRN COc1ccc(N2CCN([C@H](c3nnnn3C3CCCC3)c3ccc4ncccc4c3)CC2)cc1 ZINC000019556464 556354146 /nfs/dbraw/zinc/35/41/46/556354146.db2.gz GAHVSYMUSNOHCN-SANMLTNESA-N 0 0 469.593 4.257 40 10 JICBRN Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000057313408 569596612 /nfs/dbraw/zinc/59/66/12/569596612.db2.gz WYZURRWSQYUGKJ-RMKNXTFCSA-N 0 0 476.489 4.237 40 10 JICBRN O=C1/C(=C/c2cc(I)ccc2O)SC(=S)N1Cc1ccccc1 ZINC000059417953 569602955 /nfs/dbraw/zinc/60/29/55/569602955.db2.gz BSVAUJOPEJLBTG-DHDCSXOGSA-N 0 0 453.326 4.398 40 10 JICBRN CCOc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1 ZINC000101850250 569806219 /nfs/dbraw/zinc/80/62/19/569806219.db2.gz PLYVGHICJASGJY-RBZQAINGSA-N 0 0 481.504 4.089 40 10 JICBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000101993289 569808692 /nfs/dbraw/zinc/80/86/92/569808692.db2.gz RTNQMKNNIHANBW-HBMCJLEFSA-N 0 0 475.859 4.174 40 10 JICBRN CCOC(=O)CC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(CC)cc4)c3C)C2=N)S1 ZINC000102446205 569813181 /nfs/dbraw/zinc/81/31/81/569813181.db2.gz DHHUMRKJLQYSAN-JKJUGIAJSA-N 0 0 463.563 4.229 40 10 JICBRN CCOc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1cccc(OC)c1 ZINC000041082501 569836262 /nfs/dbraw/zinc/83/62/62/569836262.db2.gz NSHDZNWTLYKEHF-HAHUYDAESA-N 0 0 463.490 4.002 40 10 JICBRN COc1cccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2)c1 ZINC000041083304 569836445 /nfs/dbraw/zinc/83/64/45/569836445.db2.gz GRFMXJOFLOTHNK-GDJNFKMVSA-N 0 0 464.547 4.428 40 10 JICBRN N=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21 ZINC000103596848 569836510 /nfs/dbraw/zinc/83/65/10/569836510.db2.gz QRBKDHDCYWIZQE-OHMBLGONSA-N 0 0 496.596 4.321 40 10 JICBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)c1 ZINC000107955549 569858127 /nfs/dbraw/zinc/85/81/27/569858127.db2.gz ZBIQPMYVIFRUCG-JCMHNJIXSA-N 0 0 495.601 4.320 40 10 JICBRN COc1cccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c1OC ZINC000110422887 569860777 /nfs/dbraw/zinc/86/07/77/569860777.db2.gz JHDFDZKWJUQCKO-GIJQJNRQSA-N 0 0 458.605 4.153 40 10 JICBRN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000113837495 569862268 /nfs/dbraw/zinc/86/22/68/569862268.db2.gz CRQWYGBOOQHIHB-YBFXNURJSA-N 0 0 488.543 4.341 40 10 JICBRN O=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1Cc1cc2c(cc1Cl)OCO2 ZINC000215217534 569877297 /nfs/dbraw/zinc/87/72/97/569877297.db2.gz NQQMIMULDNBCKW-AWQFTUOYSA-N 0 0 458.923 4.142 40 10 JICBRN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1 ZINC000222743063 569890072 /nfs/dbraw/zinc/89/00/72/569890072.db2.gz HNUSQYGESSBGRB-CYFREDJKSA-N 0 0 473.639 4.108 40 10 JICBRN CCc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)cc1 ZINC000223139748 569900832 /nfs/dbraw/zinc/90/08/32/569900832.db2.gz LLLGMJBRQXRZEF-SVBPBHIXSA-N 0 0 489.689 4.356 40 10 JICBRN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000223141087 569900892 /nfs/dbraw/zinc/90/08/92/569900892.db2.gz LHBYQJUBNWQFTM-JWQCQUIFSA-N 0 0 496.080 4.447 40 10 JICBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cc(C)cc(C)c1 ZINC000223145874 569901080 /nfs/dbraw/zinc/90/10/80/569901080.db2.gz YTVIOSULIPSXLF-RRPNLBNLSA-N 0 0 489.689 4.411 40 10 JICBRN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc(Br)cc1 ZINC000223577938 569916667 /nfs/dbraw/zinc/91/66/67/569916667.db2.gz GTSMVRNKUAYRIV-SFTDATJTSA-N 0 0 471.424 4.216 40 10 JICBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ncccc2C)c1C ZINC000223729065 569921374 /nfs/dbraw/zinc/92/13/74/569921374.db2.gz OLVFPQZJRSIMCD-GOTSBHOMSA-N 0 0 463.607 4.118 40 10 JICBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)n1-c1ccc(OC)cc1 ZINC000223742364 569921819 /nfs/dbraw/zinc/92/18/19/569921819.db2.gz PXHRSCSCBQXHNO-RPWUZVMVSA-N 0 0 464.591 4.115 40 10 JICBRN COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)n1-c1ccc(OC)cc1 ZINC000223742423 569921832 /nfs/dbraw/zinc/92/18/32/569921832.db2.gz PXHRSCSCBQXHNO-BJKOFHAPSA-N 0 0 464.591 4.115 40 10 JICBRN CCN(CC)c1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000224099498 569933132 /nfs/dbraw/zinc/93/31/32/569933132.db2.gz RQGXHIYTXGKPHF-UHFFFAOYSA-N 0 0 469.582 4.184 40 10 JICBRN CCN(CC)c1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 ZINC000224378704 569942556 /nfs/dbraw/zinc/94/25/56/569942556.db2.gz TZEFGMONTUKABU-UHFFFAOYSA-N 0 0 485.572 4.414 40 10 JICBRN C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225570512 570006545 /nfs/dbraw/zinc/00/65/45/570006545.db2.gz ANRVVGMPXBATQB-UXHICEINSA-N 0 0 455.624 4.198 40 10 JICBRN C[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225609165 570009082 /nfs/dbraw/zinc/00/90/82/570009082.db2.gz PYFLEVFWIZYOLZ-RTBURBONSA-N 0 0 478.058 4.215 40 10 JICBRN C[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225669474 570013720 /nfs/dbraw/zinc/01/37/20/570013720.db2.gz MYOSWKCBLIQRBQ-QZTJIDSGSA-N 0 0 460.669 4.366 40 10 JICBRN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)ccc21 ZINC000225816435 570023140 /nfs/dbraw/zinc/02/31/40/570023140.db2.gz XLVAXTQXEBNJRR-IBGZPJMESA-N 0 0 455.624 4.262 40 10 JICBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(N2CCCC2)cc(N2CCCCC2)n1 ZINC000225951472 570029407 /nfs/dbraw/zinc/02/94/07/570029407.db2.gz HVQQXXZQCXBDCQ-UHFFFAOYSA-N 0 0 465.671 4.154 40 10 JICBRN CCOc1ccc(N2C(=O)/C(=C\c3cc4c(cc3Br)OCO4)C(C(=O)OC)=C2C)cc1 ZINC000408892884 570066295 /nfs/dbraw/zinc/06/62/95/570066295.db2.gz KOTJOCKWLALPGY-MFOYZWKCSA-N 0 0 486.318 4.454 40 10 JICBRN CCOc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)ccc1O ZINC000408893951 570066641 /nfs/dbraw/zinc/06/66/41/570066641.db2.gz OVHOCXGZYCQKMH-BOPFTXTBSA-N 0 0 458.308 4.431 40 10 JICBRN CCc1ccccc1-n1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C ZINC000408965396 570087248 /nfs/dbraw/zinc/08/72/48/570087248.db2.gz GVSKCCRWHOBDDP-HAHDFKILSA-N 0 0 456.546 4.496 40 10 JICBRN COCCN1C(=O)C(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N(c2ccccc2)C1=O ZINC000409009761 570099222 /nfs/dbraw/zinc/09/92/22/570099222.db2.gz BTNYOJWEPMGBQK-JWGURIENSA-N 0 0 458.470 4.174 40 10 JICBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N([C@H](C)C(=O)OCC)C3=O)c2C)c1 ZINC000409011914 570099793 /nfs/dbraw/zinc/09/97/93/570099793.db2.gz PCVPMBLNQPWNNW-RBYWHNRPSA-N 0 0 470.547 4.259 40 10 JICBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1 ZINC000409065997 570116340 /nfs/dbraw/zinc/11/63/40/570116340.db2.gz ADEVJTPBESKACJ-MOSHPQCFSA-N 0 0 455.511 4.110 40 10 JICBRN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1 ZINC000409074850 570119596 /nfs/dbraw/zinc/11/95/96/570119596.db2.gz NDPRVSKKSBYOGH-STZFKDTASA-N 0 0 469.538 4.500 40 10 JICBRN CCN(CC)C(=O)Cn1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c2ccccc21 ZINC000409134343 570141537 /nfs/dbraw/zinc/14/15/37/570141537.db2.gz OHCMJXKGJRZKKL-MTJSOVHGSA-N 0 0 464.616 4.306 40 10 JICBRN CCc1cccc2c(/C=C3\SC(=S)N(CCOC)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c21 ZINC000409139151 570143735 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/nfs/dbraw/zinc/78/19/12/569781912.db2.gz GJVVOBSDBLTNQQ-CUYJMHBOSA-N 0 0 474.513 4.241 40 10 JICBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000101481805 569799194 /nfs/dbraw/zinc/79/91/94/569799194.db2.gz ZQFHYGFQOZKDMM-NJYVYQBISA-N 0 0 491.421 4.401 40 10 JICBRN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1 ZINC000039432635 569809881 /nfs/dbraw/zinc/80/98/81/569809881.db2.gz GKTGBDQQMCEETI-HSZRJFAPSA-N 0 0 462.554 4.069 40 10 JICBRN Cc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1 ZINC000102475682 569813374 /nfs/dbraw/zinc/81/33/74/569813374.db2.gz ASYJPWKRDWEVKV-RNDHPAASSA-N 0 0 495.008 4.379 40 10 JICBRN COc1ccc(OCCOc2c(Cl)cc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1 ZINC000041078505 569836255 /nfs/dbraw/zinc/83/62/55/569836255.db2.gz UIRSEHNXXZBZGY-IKFXFJJLSA-N 0 0 483.908 4.265 40 10 JICBRN Cc1cc(C)cc(OCCCn2cccc2/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c1 ZINC000041084318 569836612 /nfs/dbraw/zinc/83/66/12/569836612.db2.gz IUKQFKWIDQKJGG-CSQJVAFZSA-N 0 0 476.606 4.247 40 10 JICBRN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)c(C)c1 ZINC000041084995 569836857 /nfs/dbraw/zinc/83/68/57/569836857.db2.gz UGNMNJGVGJHTAR-ZLLSNJOHSA-N 0 0 489.601 4.434 40 10 JICBRN O=C1S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl ZINC000106736875 569855303 /nfs/dbraw/zinc/85/53/03/569855303.db2.gz TWORDSAFBXSJFB-ODLFYWEKSA-N 0 0 477.901 4.460 40 10 JICBRN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)o1 ZINC000107997559 569858218 /nfs/dbraw/zinc/85/82/18/569858218.db2.gz VWGJNQGTQHEBCL-RGVLZGJSSA-N 0 0 452.488 4.416 40 10 JICBRN COC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O ZINC000108028319 569858314 /nfs/dbraw/zinc/85/83/14/569858314.db2.gz YHXKNTQZNOKMGV-VXLYETTFSA-N 0 0 472.328 4.371 40 10 JICBRN Cc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc2c(c1)OCO2 ZINC000108982792 569860119 /nfs/dbraw/zinc/86/01/19/569860119.db2.gz DUOCDEQYFIISJL-HMAPJEAMSA-N 0 0 451.482 4.188 40 10 JICBRN COc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1[N+](=O)[O-] ZINC000110422760 569860778 /nfs/dbraw/zinc/86/07/78/569860778.db2.gz CXNFIOLGNHRICL-QGMBQPNBSA-N 0 0 473.576 4.052 40 10 JICBRN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1O ZINC000206884512 569874814 /nfs/dbraw/zinc/87/48/14/569874814.db2.gz DXJHDEAFEZMIKE-XNTDXEJSSA-N 0 0 479.377 4.100 40 10 JICBRN COc1ccc(C(=O)c2coc3ccc([O-])c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1 ZINC000218019259 569882466 /nfs/dbraw/zinc/88/24/66/569882466.db2.gz MRKJLCHNYSLWDS-PKOBYXMFSA-N 0 0 470.525 4.159 40 10 JICBRN CC[C@@H](C(=O)NCc1ccc(N(CC)CC)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000222846347 569892544 /nfs/dbraw/zinc/89/25/44/569892544.db2.gz VVXNMJGVUXEQRH-NRFANRHFSA-N 0 0 452.020 4.047 40 10 JICBRN COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000222850476 569892695 /nfs/dbraw/zinc/89/26/95/569892695.db2.gz ZKUDKLLILQTJMN-NRFANRHFSA-N 0 0 487.666 4.355 40 10 JICBRN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)ccc21 ZINC000222933648 569894789 /nfs/dbraw/zinc/89/47/89/569894789.db2.gz AFNAGKAEFZMIQD-MOPGFXCFSA-N 0 0 455.624 4.262 40 10 JICBRN COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc([N+](=O)[O-])ccc2OC)c1C ZINC000223016473 569896894 /nfs/dbraw/zinc/89/68/94/569896894.db2.gz LYONMWKBLCFKNZ-GOTSBHOMSA-N 0 0 481.578 4.025 40 10 JICBRN COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000223077654 569898790 /nfs/dbraw/zinc/89/87/90/569898790.db2.gz OHYRMBSYINXZJU-RPWUZVMVSA-N 0 0 478.618 4.285 40 10 JICBRN CCN(CC)c1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000223097549 569899360 /nfs/dbraw/zinc/89/93/60/569899360.db2.gz ZEDFBTZIDDNHLQ-UHFFFAOYSA-N 0 0 465.619 4.353 40 10 JICBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-c1ccccc1 ZINC000223181605 569902397 /nfs/dbraw/zinc/90/23/97/569902397.db2.gz MXHKAXRAYWBNJF-IZZNHLLZSA-N 0 0 475.662 4.184 40 10 JICBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccccc1C(F)(F)F ZINC000223575481 569916599 /nfs/dbraw/zinc/91/65/99/569916599.db2.gz JPEUJOJHSIMJMC-RTWAWAEBSA-N 0 0 460.525 4.473 40 10 JICBRN COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c1C ZINC000223583516 569916852 /nfs/dbraw/zinc/91/68/52/569916852.db2.gz ITCANITYDFNDCE-VXKWHMMOSA-N 0 0 456.999 4.116 40 10 JICBRN CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(OC)c2)c1C ZINC000223654406 569919112 /nfs/dbraw/zinc/91/91/12/569919112.db2.gz LWIQNZGUSKVKNP-DNQXCXABSA-N 0 0 464.591 4.033 40 10 JICBRN CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc(N(C)C)cc2)c1C ZINC000223655693 569919171 /nfs/dbraw/zinc/91/91/71/569919171.db2.gz DMUHMZUYIHAOJN-JWQCQUIFSA-N 0 0 477.634 4.091 40 10 JICBRN COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000223690574 569920105 /nfs/dbraw/zinc/92/01/05/569920105.db2.gz URQZNNUDDFBQTC-BJKOFHAPSA-N 0 0 464.591 4.033 40 10 JICBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000223724784 569921282 /nfs/dbraw/zinc/92/12/82/569921282.db2.gz FAAAJVKXCGAXLR-JWQCQUIFSA-N 0 0 478.618 4.423 40 10 JICBRN COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cc(C)ccn2)c1C ZINC000223728997 569921378 /nfs/dbraw/zinc/92/13/78/569921378.db2.gz RNNYOJPPBFUDCU-DNQXCXABSA-N 0 0 463.607 4.118 40 10 JICBRN C[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225808608 570022910 /nfs/dbraw/zinc/02/29/10/570022910.db2.gz RDNKSWQGZPQAHR-QGZVFWFLSA-N 0 0 485.635 4.066 40 10 JICBRN CN(C)c1ccc(/C=C2/SC(=S)N(C(=O)c3ccccc3I)C2=O)cc1 ZINC000408719106 570026241 /nfs/dbraw/zinc/02/62/41/570026241.db2.gz JDCSOQAYGPTGBF-LFIBNONCSA-N 0 0 494.379 4.399 40 10 JICBRN FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1 ZINC000225956357 570029702 /nfs/dbraw/zinc/02/97/02/570029702.db2.gz MSJJHTROMXFDAI-UHFFFAOYSA-N 0 0 450.534 4.182 40 10 JICBRN COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1 ZINC000408877636 570061783 /nfs/dbraw/zinc/06/17/83/570061783.db2.gz WOLMBKSJUBKUDN-MTJSOVHGSA-N 0 0 468.937 4.121 40 10 JICBRN CCOc1ccccc1/C=C1\C(=O)N(CCc2ccc(OC)c(OC)c2)C(C)=C1C(=O)OC ZINC000408894327 570066660 /nfs/dbraw/zinc/06/66/60/570066660.db2.gz PUKXHEMBTQMUDC-SILNSSARSA-N 0 0 451.519 4.018 40 10 JICBRN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCC(=O)OC ZINC000408901342 570068725 /nfs/dbraw/zinc/06/87/25/570068725.db2.gz DIFWKLMOPYJGBJ-LICLKQGHSA-N 0 0 473.323 4.206 40 10 JICBRN CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C(=O)NC1=S ZINC000408911659 570073176 /nfs/dbraw/zinc/07/31/76/570073176.db2.gz BHIHTVAYTRGIGX-AWNIVKPZSA-N 0 0 483.746 4.077 40 10 JICBRN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000409015435 570100963 /nfs/dbraw/zinc/10/09/63/570100963.db2.gz SAIWQZAJJIUFMW-XQNSMLJCSA-N 0 0 492.553 4.025 40 10 JICBRN CCCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)C(=O)N(c2ccccc2)C1=S ZINC000409022869 570103469 /nfs/dbraw/zinc/10/34/69/570103469.db2.gz HBPNMSCBZQFQBM-SFQUDFHCSA-N 0 0 489.391 4.420 40 10 JICBRN CCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)NC1=S ZINC000409084058 570122488 /nfs/dbraw/zinc/12/24/88/570122488.db2.gz WTUHAOXKFXIRTP-BOPFTXTBSA-N 0 0 476.352 4.404 40 10 JICBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000409094858 570126242 /nfs/dbraw/zinc/12/62/42/570126242.db2.gz GLVCDPGGZHOIFN-MTJSOVHGSA-N 0 0 469.519 4.449 40 10 JICBRN Cn1ccnc1-c1nccnc1[C@H]1CCCN(C(=O)c2ccc(Cc3ccccc3F)nc2)C1 ZINC000257308523 570141068 /nfs/dbraw/zinc/14/10/68/570141068.db2.gz TXAYENAUZOFGJY-FQEVSTJZSA-N 0 0 456.525 4.022 40 10 JICBRN O=C(Cn1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)N1CCCCCC1 ZINC000409139666 570144004 /nfs/dbraw/zinc/14/40/04/570144004.db2.gz CREUQWRGKNPLLY-MAGMUUGSSA-N 0 0 483.659 4.424 40 10 JICBRN CN1C(=O)/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C(=O)NC1=S ZINC000409141982 570145093 /nfs/dbraw/zinc/14/50/93/570145093.db2.gz KPFZVTDVDYFFEN-LGMDPLHJSA-N 0 0 453.951 4.020 40 10 JICBRN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000409143381 570145575 /nfs/dbraw/zinc/14/55/75/570145575.db2.gz DVUGCQKIBHRYCK-CXUHLZMHSA-N 0 0 463.924 4.111 40 10 JICBRN CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000409143789 570145892 /nfs/dbraw/zinc/14/58/92/570145892.db2.gz JDPSYJIZBKVOSV-HAVVHWLPSA-N 0 0 494.617 4.044 40 10 JICBRN COc1cc(OC)c(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1Br ZINC000409147124 570147532 /nfs/dbraw/zinc/14/75/32/570147532.db2.gz WKSJUGGPNPYPRB-SFHVURJKSA-N 0 0 466.422 4.480 40 10 JICBRN COc1cccc(N(CCCC(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000260743564 570156121 /nfs/dbraw/zinc/15/61/21/570156121.db2.gz LLSFUSLIGKTOMR-HXUWFJFHSA-N 0 0 473.639 4.109 40 10 JICBRN C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260762350 570156981 /nfs/dbraw/zinc/15/69/81/570156981.db2.gz IAIGOXUTQUXCKX-ROUUACIJSA-N 0 0 464.031 4.074 40 10 JICBRN 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JICBRN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)ccc21 ZINC000260805259 570158822 /nfs/dbraw/zinc/15/88/22/570158822.db2.gz AFNAGKAEFZMIQD-RBUKOAKNSA-N 0 0 455.624 4.262 40 10 JICBRN COc1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1I ZINC000409199743 570164772 /nfs/dbraw/zinc/16/47/72/570164772.db2.gz JQAFGTLVBUCNSI-DHDCSXOGSA-N 0 0 470.357 4.256 40 10 JICBRN O=C(CN1C(=O)SC(=Cc2ccc(N3CCOCC3)cc2)C1=O)c1ccc(Br)cc1 ZINC000409223399 570175237 /nfs/dbraw/zinc/17/52/37/570175237.db2.gz HLASCCSHVYLSHP-DEDYPNTBSA-N 0 0 487.375 4.205 40 10 JICBRN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(C)n(-c3cccc(OC)c3)c2C)C1=O ZINC000409227719 570176371 /nfs/dbraw/zinc/17/63/71/570176371.db2.gz VRJLVYLWYTVMBV-OYKKKHCWSA-N 0 0 472.545 4.197 40 10 JICBRN CCc1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)c2C)cc1 ZINC000409233999 570178913 /nfs/dbraw/zinc/17/89/13/570178913.db2.gz XNHGZHZNNUSPGB-HZHRSRAPSA-N 0 0 472.545 4.197 40 10 JICBRN CCN(CC)c1cc2c(cc1NC=C1C(=O)N(c3cccc(Cl)c3)N=C1C)n(C)c(=O)n2C 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