smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCSc1ccc(Cl)cc1 ZINC000033330753 530612176 /nfs/dbraw/zinc/61/21/76/530612176.db2.gz RRTRPKBQSOKRAZ-UHFFFAOYSA-N -1 1 375.859 1.096 50 0 GDAAMM O=C(c1ncccc1[O-])N1CCC[C@@H](CNS(=O)(=O)c2cccs2)C1 ZINC000095502338 530817623 /nfs/dbraw/zinc/81/76/23/530817623.db2.gz UJAWFPRSXUKIFC-LBPRGKRZSA-N -1 1 381.479 1.679 50 0 GDAAMM O=C(CSc1c[nH]nn1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000670417517 531830927 /nfs/dbraw/zinc/83/09/27/531830927.db2.gz IZTOPMISAGASEB-UHFFFAOYSA-N -1 1 396.479 1.793 50 0 GDAAMM COC(=O)c1ccc(NC(=O)CS[C@@H]2N=c3[n-]c4ccccc4c3=NN2)cc1 ZINC000004487290 204047200 /nfs/dbraw/zinc/04/72/00/204047200.db2.gz GDOPGBVHJAZFOM-LJQANCHMSA-N -1 1 395.444 1.367 50 0 GDAAMM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccccc21 ZINC000005345331 204127024 /nfs/dbraw/zinc/12/70/24/204127024.db2.gz MGGLWVVKOAHFFS-YEOLMYPVSA-N -1 1 385.420 1.072 50 0 GDAAMM CCOC(=O)c1cc2c(nn3cc(C(=O)c4cc(C)ccc4[O-])cnc23)[nH]c1=O ZINC000006585747 204184951 /nfs/dbraw/zinc/18/49/51/204184951.db2.gz HRJXHFQQFXDLNL-UHFFFAOYSA-N -1 1 392.371 1.993 50 0 GDAAMM O=C([O-])Cn1c(=O)c2c3c(sc2n(CCN2CCCCC2)c1=O)CCCC3 ZINC000006669693 204189869 /nfs/dbraw/zinc/18/98/69/204189869.db2.gz QOYYNBSAUPWMIX-UHFFFAOYSA-N -1 1 391.493 1.674 50 0 GDAAMM C[C@H]1CCc2c(sc3c2c(=O)n(CC(=O)[O-])c(=O)n3CCN2CCCC2)C1 ZINC000006764618 204201939 /nfs/dbraw/zinc/20/19/39/204201939.db2.gz OYWDHWJQSPYQMA-LBPRGKRZSA-N -1 1 391.493 1.530 50 0 GDAAMM Cc1c(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000008991271 204295131 /nfs/dbraw/zinc/29/51/31/204295131.db2.gz UQYVHCIOKWBPFV-UHFFFAOYSA-N -1 1 396.403 1.194 50 0 GDAAMM COc1ccc(Cn2c(=O)[nH]c(=O)c([C@@H]3OC(=O)c4ccccc43)c2[O-])cc1 ZINC000008996004 204296570 /nfs/dbraw/zinc/29/65/70/204296570.db2.gz HTKSUNSLLYEGDZ-MRXNPFEDSA-N -1 1 380.356 1.559 50 0 GDAAMM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C1=O ZINC000011904984 204361519 /nfs/dbraw/zinc/36/15/19/204361519.db2.gz YWLQWCUPDPOVOQ-LLVKDONJSA-N -1 1 398.437 1.939 50 0 GDAAMM CC(=O)N[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])C(C)C ZINC000021898976 204769096 /nfs/dbraw/zinc/76/90/96/204769096.db2.gz WIFVUKYFFLAMAL-MRXNPFEDSA-N -1 1 383.470 1.276 50 0 GDAAMM C[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1F)C(=O)N1CCCC1 ZINC000058209439 205168994 /nfs/dbraw/zinc/16/89/94/205168994.db2.gz WILNZGNXZFDIEU-SECBINFHSA-N -1 1 379.251 1.877 50 0 GDAAMM COC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2oc1=O ZINC000064818703 205196264 /nfs/dbraw/zinc/19/62/64/205196264.db2.gz YAVYDXRXHSBEMU-UHFFFAOYSA-N -1 1 376.390 1.877 50 0 GDAAMM CCc1cc(C(=O)N2CCc3c(nc(-c4ccc(C(N)=O)cc4)[n-]c3=O)C2)[nH]n1 ZINC000067878874 205266809 /nfs/dbraw/zinc/26/68/09/205266809.db2.gz QYDCLYBVHJVTLQ-UHFFFAOYSA-N -1 1 392.419 1.020 50 0 GDAAMM CN(Cc1cc2n(n1)CCCN(CC(=O)[O-])C2)Cc1nc2cc(F)ccc2[nH]1 ZINC000072170581 205316073 /nfs/dbraw/zinc/31/60/73/205316073.db2.gz DJCBLVLYITVLNI-UHFFFAOYSA-N -1 1 386.431 1.821 50 0 GDAAMM COc1cc2c(cc1CN1CCC3(CC1)NC(=O)C[C@H]3C(=O)[O-])OCCCO2 ZINC000095362678 205444975 /nfs/dbraw/zinc/44/49/75/205444975.db2.gz TWCOIZQFPQEAJR-AWEZNQCLSA-N -1 1 390.436 1.412 50 0 GDAAMM O=C(N[C@@H]1CCc2ncnn2C1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000112663673 205670868 /nfs/dbraw/zinc/67/08/68/205670868.db2.gz PJNVENMOHRBARL-MRXNPFEDSA-N -1 1 397.460 1.824 50 0 GDAAMM COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000007422914 205786168 /nfs/dbraw/zinc/78/61/68/205786168.db2.gz AJABJHAEFSYOMQ-UHFFFAOYSA-N -1 1 395.419 1.779 50 0 GDAAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)n1 ZINC000033341822 206097907 /nfs/dbraw/zinc/09/79/07/206097907.db2.gz BUGYDSJZQNENIV-FPLPWBNLSA-N -1 1 376.394 1.474 50 0 GDAAMM O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)CN1CCN(c2ncccn2)CC1 ZINC000072404680 136169536 /nfs/dbraw/zinc/16/95/36/136169536.db2.gz GZDUGVLLHPKQOI-AWEZNQCLSA-N -1 1 387.415 1.467 50 0 GDAAMM Cc1nc(-c2ncc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)[n-]2)cs1 ZINC000091486212 136176553 /nfs/dbraw/zinc/17/65/53/136176553.db2.gz RMPFUZDHECKHTE-UHFFFAOYSA-N -1 1 382.449 1.972 50 0 GDAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)n1 ZINC000015805335 570264481 /nfs/dbraw/zinc/26/44/81/570264481.db2.gz VJSQGVBHJIRQAH-SNVBAGLBSA-N -1 1 396.494 1.489 50 0 GDAAMM COC(=O)c1cc(C)sc1NC(=O)Cc1sc(N2CCOCC2)nc1[O-] ZINC000012409316 570655355 /nfs/dbraw/zinc/65/53/55/570655355.db2.gz VRLRWXUPBJCRCR-LLVKDONJSA-N -1 1 397.478 1.502 50 0 GDAAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 ZINC000086057850 570732478 /nfs/dbraw/zinc/73/24/78/570732478.db2.gz YXLROFQIQNIVNY-GFCCVEGCSA-N -1 1 388.449 1.610 50 0 GDAAMM COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)nc4[n-]cnn4c3=O)c2c1 ZINC000096786328 570780584 /nfs/dbraw/zinc/78/05/84/570780584.db2.gz PNAWGUSVDJNKOT-UHFFFAOYSA-N -1 1 394.435 1.920 50 0 GDAAMM Cc1cc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)n2)no1 ZINC000238822998 570802104 /nfs/dbraw/zinc/80/21/04/570802104.db2.gz DBZNJMQCISZBMH-UHFFFAOYSA-N -1 1 392.393 1.673 50 0 GDAAMM COCCCN1C(=O)NC(=O)C(=C([O-])C=Cc2ccc(O)c(OC)c2)C1=O ZINC000101369371 570820468 /nfs/dbraw/zinc/82/04/68/570820468.db2.gz HPXCDKRNLODRMB-WSIKCUIESA-N -1 1 376.365 1.341 50 0 GDAAMM O=C(Cn1c(COc2ccccc2)nc2ccccc21)NN1CC(=O)[N-]C1=O ZINC000012535727 570836135 /nfs/dbraw/zinc/83/61/35/570836135.db2.gz ICPWLWRWUKHBDP-UHFFFAOYSA-N -1 1 379.376 1.198 50 0 GDAAMM C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)cc2NC1=O ZINC000012560615 570865240 /nfs/dbraw/zinc/86/52/40/570865240.db2.gz VBEOLCQQZWPNNN-SNVBAGLBSA-N -1 1 387.417 1.726 50 0 GDAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)N1CCNC(=O)C1 ZINC000015384986 570892916 /nfs/dbraw/zinc/89/29/16/570892916.db2.gz HOHXKLIAYGKBOS-UHFFFAOYSA-N -1 1 377.397 1.199 50 0 GDAAMM COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)c(OC)c1 ZINC000046073849 571018876 /nfs/dbraw/zinc/01/88/76/571018876.db2.gz LBKWXUCXIBDOGY-SECBINFHSA-N -1 1 390.421 1.574 50 0 GDAAMM COc1ccc(F)cc1C(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)[O-])C1 ZINC000091933889 571036489 /nfs/dbraw/zinc/03/64/89/571036489.db2.gz YSGWBLPTJGMCTM-PBHICJAKSA-N -1 1 394.443 1.862 50 0 GDAAMM COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cc(=O)n4[n-]c(C)cc4n3)C[C@H]21 ZINC000095522811 571088063 /nfs/dbraw/zinc/08/80/63/571088063.db2.gz PZTJXUMNWWFJNU-DYESRHJHSA-N -1 1 396.447 1.310 50 0 GDAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@@H](C)c1ccc(Br)cc1 ZINC000020030435 530569370 /nfs/dbraw/zinc/56/93/70/530569370.db2.gz WUMIWZSGDVHCSM-ZETCQYMHSA-N -1 1 388.243 1.174 50 0 GDAAMM COc1ccc(NC(=O)NCCSc2nc[nH]n2)cc1[N-]S(C)(=O)=O ZINC000096162455 530818294 /nfs/dbraw/zinc/81/82/94/530818294.db2.gz RPJSNEWOVPQVBD-UHFFFAOYSA-N -1 1 386.459 1.099 50 0 GDAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccc(F)cc1)n(C)c(=O)c(=O)n2C ZINC000006938791 204226452 /nfs/dbraw/zinc/22/64/52/204226452.db2.gz CYHQBVRNWSYHSG-UHFFFAOYSA-N -1 1 377.397 1.486 50 0 GDAAMM COc1ccc(OC)c(NC(=O)Cc2sc(N3CCOCC3)nc2[O-])c1 ZINC000007883116 204253580 /nfs/dbraw/zinc/25/35/80/204253580.db2.gz AZGLYCPUHXHCHX-CQSZACIVSA-N -1 1 379.438 1.363 50 0 GDAAMM Cc1nc2cc(NC(=O)CCc3c(C)nc(N4CCOCC4)[n-]c3=O)ccc2o1 ZINC000009709961 204321670 /nfs/dbraw/zinc/32/16/70/204321670.db2.gz KJQXSRHHQKWXNR-UHFFFAOYSA-N -1 1 397.435 1.936 50 0 GDAAMM O=S(=O)([N-]CCNc1ccc(-n2cccn2)nn1)c1cc(F)ccc1F ZINC000067621991 205250783 /nfs/dbraw/zinc/25/07/83/205250783.db2.gz WKHOJNLTZIWILW-UHFFFAOYSA-N -1 1 380.380 1.331 50 0 GDAAMM O=C(Nc1ccccc1)C(=O)N1CCc2c(nc(-c3cccnc3)[n-]c2=O)C1 ZINC000071760860 205293696 /nfs/dbraw/zinc/29/36/96/205293696.db2.gz YSJKSCQXAZZDQS-UHFFFAOYSA-N -1 1 375.388 1.355 50 0 GDAAMM O=C(c1ccn[nH]1)N1CCc2cc(S(=O)(=O)[N-]c3cccnc3)ccc2C1 ZINC000077470230 205364557 /nfs/dbraw/zinc/36/45/57/205364557.db2.gz PKHCOWGWTQNHBY-UHFFFAOYSA-N -1 1 383.433 1.804 50 0 GDAAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 ZINC000086057852 205404629 /nfs/dbraw/zinc/40/46/29/205404629.db2.gz YXLROFQIQNIVNY-LBPRGKRZSA-N -1 1 388.449 1.610 50 0 GDAAMM O=S(=O)([N-]Cc1nnnn1-c1ccc(F)c(F)c1)c1cc(F)ccc1F ZINC000010594631 570521732 /nfs/dbraw/zinc/52/17/32/570521732.db2.gz COCCDRJZPVYQPP-UHFFFAOYSA-N -1 1 387.318 1.697 50 0 GDAAMM COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)nc4[n-]cnn4c3=O)c2c1 ZINC000013728572 570673074 /nfs/dbraw/zinc/67/30/74/570673074.db2.gz PEOKOYZMCODBQJ-UHFFFAOYSA-N -1 1 394.435 1.507 50 0 GDAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)Nc1ccc(CN2CCOCC2)cn1 ZINC000170591024 570848871 /nfs/dbraw/zinc/84/88/71/570848871.db2.gz MHAXCLNXBXPEGM-UHFFFAOYSA-N -1 1 396.451 1.048 50 0 GDAAMM CCOc1ccccc1-n1c(=O)[nH]c(=O)c([C@H]2OC(=O)c3ccccc32)c1[O-] ZINC000017028181 570937423 /nfs/dbraw/zinc/93/74/23/570937423.db2.gz CYKKUXXTPHXNEN-INIZCTEOSA-N -1 1 380.356 1.890 50 0 GDAAMM CCN(CC)C(=O)Cn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000001128454 570953673 /nfs/dbraw/zinc/95/36/73/570953673.db2.gz VKWMXBYPITWLDS-UHFFFAOYSA-N -1 1 384.461 1.424 50 0 GDAAMM Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)NN1CC(=O)[N-]C1=O ZINC000044946118 570983946 /nfs/dbraw/zinc/98/39/46/570983946.db2.gz SCUYONMANBYGEL-UHFFFAOYSA-N -1 1 395.341 1.633 50 0 GDAAMM CN1C[C@H](NC(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[n-]c2=O)CCC1=O ZINC000091452426 571009235 /nfs/dbraw/zinc/00/92/35/571009235.db2.gz VDEBMGMTCMMNMH-MJOKBVDLSA-N -1 1 384.480 1.588 50 0 GDAAMM Cc1cc(C(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)[n-]c2n[nH]c(=O)c1-2 ZINC000095359336 571054217 /nfs/dbraw/zinc/05/42/17/571054217.db2.gz CTYSKYMDTZILOX-CYBMUJFWSA-N -1 1 379.420 1.776 50 0 GDAAMM Cc1cnc(CN2C[C@@]3(CCCN(C(=O)c4ccc([O-])cn4)C3)CCC2=O)cn1 ZINC000095499890 571075925 /nfs/dbraw/zinc/07/59/25/571075925.db2.gz JJEQZXLBCSNYPY-NRFANRHFSA-N -1 1 395.463 1.931 50 0 GDAAMM COC[C@@H](C)[N-]S(=O)(=O)c1c(Br)cc2[nH]c(=O)oc2c1Cl ZINC000089901617 530808487 /nfs/dbraw/zinc/80/84/87/530808487.db2.gz HYPDRNFVFAZKRE-RXMQYKEDSA-N -1 1 399.650 1.850 50 0 GDAAMM COC(=O)c1ccc(NC(=O)CS[C@H]2N=c3[n-]c4ccccc4c3=NN2)cc1 ZINC000004487289 204046779 /nfs/dbraw/zinc/04/67/79/204046779.db2.gz GDOPGBVHJAZFOM-IBGZPJMESA-N -1 1 395.444 1.367 50 0 GDAAMM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)[N-]C(=O)NC1=O ZINC000009088639 204298287 /nfs/dbraw/zinc/29/82/87/204298287.db2.gz STZXAWZXLACEAY-ZDUSSCGKSA-N -1 1 395.419 1.501 50 0 GDAAMM COc1ccc(CNC(=O)[C@H](C)Sc2nc(C)c(CCO)c(=O)[n-]2)cc1 ZINC000008881394 204293133 /nfs/dbraw/zinc/29/31/33/204293133.db2.gz IJNXJIVGONWKST-LBPRGKRZSA-N -1 1 377.466 1.419 50 0 GDAAMM O=C([O-])CNC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 ZINC000036369858 204321020 /nfs/dbraw/zinc/32/10/20/204321020.db2.gz PUQRKXDWSIECNK-AWEZNQCLSA-N -1 1 379.214 1.914 50 0 biogenic GDAAMM COC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCCC3)nc1C ZINC000011905538 204361077 /nfs/dbraw/zinc/36/10/77/204361077.db2.gz RFLDCPYYLJHZIN-UHFFFAOYSA-N -1 1 394.478 1.931 50 0 GDAAMM CC[NH+]1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1 ZINC000036359927 205014255 /nfs/dbraw/zinc/01/42/55/205014255.db2.gz 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MPDOOTJUVAQGNP-UHFFFAOYSA-N -1 1 376.438 1.969 50 0 GDAAMM Cn1cnnc1-c1cccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000032592743 570679087 /nfs/dbraw/zinc/67/90/87/570679087.db2.gz UQSKSTVKOWXXBE-UHFFFAOYSA-N -1 1 385.405 1.614 50 0 GDAAMM COc1cc(NC(=O)[C@@H](C)NC(=O)C2CCCC2)ccc1[N-]S(C)(=O)=O ZINC000058434528 570733638 /nfs/dbraw/zinc/73/36/38/570733638.db2.gz HOOGEFIXGBIUCL-LLVKDONJSA-N -1 1 383.470 1.700 50 0 GDAAMM COc1ccc(N[C@@H]2CC(=O)N(CCC(C)C)C2=O)cc1[N-]S(C)(=O)=O ZINC000032771856 570805347 /nfs/dbraw/zinc/80/53/47/570805347.db2.gz VRDNOKKWMPNPSZ-CQSZACIVSA-N -1 1 383.470 1.652 50 0 GDAAMM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(C)c2=O)=NN1C(=O)CC ZINC000101766230 570831425 /nfs/dbraw/zinc/83/14/25/570831425.db2.gz WHJHZGTWHUTVTH-CYBMUJFWSA-N -1 1 386.408 1.266 50 0 GDAAMM Cn1nnnc1-c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)c1 ZINC000012552315 570855860 /nfs/dbraw/zinc/85/58/60/570855860.db2.gz ZPJIWITVZYOAFN-UHFFFAOYSA-N -1 1 384.421 1.197 50 0 GDAAMM C[C@H]1CN(C(=O)NCCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1C(=O)[O-] ZINC000626744286 968513652 /nfs/dbraw/zinc/51/36/52/968513652.db2.gz HPCMVKRFGHPQAQ-HKUYNNGSSA-N -1 1 388.512 1.556 50 0 GDAAMM COc1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1S(N)(=O)=O ZINC000006510479 530541503 /nfs/dbraw/zinc/54/15/03/530541503.db2.gz SGOIMWNPNYTRBW-UHFFFAOYSA-N -1 1 394.833 1.936 50 0 GDAAMM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccncc3[O-])cc2)C[C@H](C)O1 ZINC000095394595 211239696 /nfs/dbraw/zinc/23/96/96/211239696.db2.gz FBLPRRSHYWVROT-STQMWFEESA-N -1 1 391.449 1.837 50 0 GDAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)n1 ZINC000095378041 211233114 /nfs/dbraw/zinc/23/31/14/211233114.db2.gz PURDYIZYZVVQIY-LLVKDONJSA-N -1 1 385.449 1.454 50 0 GDAAMM CC(C)N1CCC[C@@]2(CCN(C(=O)c3ccc(-n4cnnn4)cc3[O-])C2)C1=O ZINC000092062219 211214106 /nfs/dbraw/zinc/21/41/06/211214106.db2.gz ZTFCXPSLYSYDJH-IBGZPJMESA-N -1 1 384.440 1.231 50 0 GDAAMM CCN(C(=O)c1cnc(-c2csc(C)n2)[n-]c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000091973933 211213166 /nfs/dbraw/zinc/21/31/66/211213166.db2.gz UGZDJKKPZBTBDD-SNVBAGLBSA-N -1 1 382.467 1.263 50 0 GDAAMM Cn1ncc(N2CC[C@@H](CNC(=O)Cc3ccc([O-])c(Cl)c3)C2)cc1=O ZINC000072172822 211081385 /nfs/dbraw/zinc/08/13/85/211081385.db2.gz FAWUFCJMGCGEFG-ZDUSSCGKSA-N -1 1 376.844 1.325 50 0 GDAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@H](C)c1ccc(Br)cc1 ZINC000020030431 210311888 /nfs/dbraw/zinc/31/18/88/210311888.db2.gz WUMIWZSGDVHCSM-SSDOTTSWSA-N -1 1 388.243 1.174 50 0 GDAAMM CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000064580537 136157115 /nfs/dbraw/zinc/15/71/15/136157115.db2.gz BLLXPQZSFDGHRL-UHFFFAOYSA-N -1 1 375.450 1.937 50 0 GDAAMM Nc1nc(SCC(=O)N2CCCC2)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000005081346 570414124 /nfs/dbraw/zinc/41/41/24/570414124.db2.gz VFMXGNOHXKECRR-UHFFFAOYSA-N -1 1 391.428 1.458 50 0 GDAAMM Cc1ccc([O-])c(C(=O)c2coc(=N)c(C(=O)NCCN3CCOCC3)c2)c1 ZINC000006683911 570532638 /nfs/dbraw/zinc/53/26/38/570532638.db2.gz GOMHREUZIAQJLI-UHFFFAOYSA-N -1 1 385.420 1.066 50 0 GDAAMM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccccc21 ZINC000005345329 570560642 /nfs/dbraw/zinc/56/06/42/570560642.db2.gz MGGLWVVKOAHFFS-NCLAMWEWSA-N -1 1 385.420 1.072 50 0 GDAAMM COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000012322767 570642879 /nfs/dbraw/zinc/64/28/79/570642879.db2.gz PUHWEBXAXKBHLD-CQSZACIVSA-N -1 1 397.435 1.833 50 0 GDAAMM O=C([C@H]1CCN(c2ccc(F)c(F)c2)C1=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000155486111 570687300 /nfs/dbraw/zinc/68/73/00/570687300.db2.gz FEHRCGRTGNCHAL-ZYHUDNBSSA-N -1 1 376.367 1.237 50 0 GDAAMM Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(F)cc1)n(C)c(=O)c(=O)n2C ZINC000006913828 570700985 /nfs/dbraw/zinc/70/09/85/570700985.db2.gz PDBNYNRXCOJJKE-UHFFFAOYSA-N -1 1 377.397 1.486 50 0 GDAAMM Cc1cc(-c2noc(C[N-]S(=O)(=O)Cc3noc4ccccc43)n2)no1 ZINC000238836477 570805590 /nfs/dbraw/zinc/80/55/90/570805590.db2.gz GVHNZCVMFCFHOM-UHFFFAOYSA-N -1 1 375.366 1.794 50 0 GDAAMM C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)cc2NC1=O ZINC000012508645 570824191 /nfs/dbraw/zinc/82/41/91/570824191.db2.gz ZOZWFWNYGWVUMJ-MRVPVSSYSA-N -1 1 375.362 1.641 50 0 GDAAMM Cc1cc(C(F)(F)F)n2ncc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)[O-])c2n1 ZINC000426691354 231252472 /nfs/dbraw/zinc/25/24/72/231252472.db2.gz WBSWJLJXFSAAPK-JTQLQIEISA-N -1 1 382.302 1.205 50 0 GDAAMM Cn1cc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)c2ccccc2)c(=O)n(C)c1=O ZINC000015332561 210156016 /nfs/dbraw/zinc/15/60/16/210156016.db2.gz MVDWRDPGPYKFTO-KRWDZBQOSA-N -1 1 399.472 1.346 50 0 GDAAMM NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1 ZINC000007708146 530547030 /nfs/dbraw/zinc/54/70/30/530547030.db2.gz PJZKTOAKWVZURB-UHFFFAOYSA-N -1 1 391.268 1.897 50 0 GDAAMM CC1(C)Cc2nc(NC(=O)CSc3nc(N)cc(=O)[n-]3)sc2C(=O)C1 ZINC000004741825 530536980 /nfs/dbraw/zinc/53/69/80/530536980.db2.gz PHAIBJGJAPJHME-UHFFFAOYSA-N -1 1 379.467 1.695 50 0 GDAAMM CS(=O)(=O)Nc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000012521019 530555815 /nfs/dbraw/zinc/55/58/15/530555815.db2.gz MOFJASYXSNLIRG-UHFFFAOYSA-N -1 1 384.435 1.630 50 0 GDAAMM Cc1nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)[n-]c(=O)c1CCO ZINC000012415030 209951553 /nfs/dbraw/zinc/95/15/53/209951553.db2.gz ITBJTHPCIVTZAL-UHFFFAOYSA-N -1 1 388.405 1.684 50 0 GDAAMM Cc1cc2c(nc(C)n([N-]C(=O)c3c(Br)cnn3C)c2=O)s1 ZINC000002778459 209383153 /nfs/dbraw/zinc/38/31/53/209383153.db2.gz LXPGTOMZETVUPF-UHFFFAOYSA-N -1 1 382.243 1.955 50 0 GDAAMM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)n1C ZINC000001029513 209290142 /nfs/dbraw/zinc/29/01/42/209290142.db2.gz YCWQRPIJELEQBS-UHFFFAOYSA-N -1 1 379.438 1.449 50 0 GDAAMM Cc1cc(NC(=O)C(=O)NCc2ccco2)n(-c2nc(C(C)C)cc(=O)[n-]2)n1 ZINC000009038510 209248862 /nfs/dbraw/zinc/24/88/62/209248862.db2.gz WVRYJKYPFRQSMI-UHFFFAOYSA-N -1 1 384.396 1.648 50 0 GDAAMM Cc1cc(NC(=O)C(=O)NCCC2=CCCCC2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038811 209248303 /nfs/dbraw/zinc/24/83/03/209248303.db2.gz ALFIKLRBCHACHH-UHFFFAOYSA-N -1 1 398.467 1.826 50 0 GDAAMM O=C(c1[nH][n-]c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2)c1cnccn1 ZINC000100845320 211392834 /nfs/dbraw/zinc/39/28/34/211392834.db2.gz QFELRAGGJFVSAV-YPMHNXCESA-N -1 1 389.293 1.196 50 0 GDAAMM CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N[C@@H](C)c2nn[n-]n2)CC1 ZINC000095528334 211273445 /nfs/dbraw/zinc/27/34/45/211273445.db2.gz OOUIWVHFWDECEO-JTQLQIEISA-N -1 1 392.847 1.734 50 0 GDAAMM CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)[N-]c1nnc(C)s1 ZINC000095445271 211241195 /nfs/dbraw/zinc/24/11/95/211241195.db2.gz ITQOSKZMRAPJQI-UHFFFAOYSA-N -1 1 392.484 1.418 50 0 GDAAMM COC(=O)C[C@@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1c(C)[n-][nH]c1=O ZINC000095473437 211247184 /nfs/dbraw/zinc/24/71/84/211247184.db2.gz XNZOPSUINFDSMI-OLZOCXBDSA-N -1 1 396.469 1.292 50 0 GDAAMM CCc1noc(C[N-]S(=O)(=O)c2cccc(C(=O)N3CCCCC3)c2)n1 ZINC000095390790 211236295 /nfs/dbraw/zinc/23/62/95/211236295.db2.gz RUQJGPPUWZECPL-UHFFFAOYSA-N -1 1 378.454 1.737 50 0 GDAAMM CCCCNC(=O)c1cccc([C@@H](C(=O)[O-])N2CCCN(C(C)=O)CC2)c1 ZINC000095374261 211230605 /nfs/dbraw/zinc/23/06/05/211230605.db2.gz NQCRHUWTEIEOSY-SFHVURJKSA-N -1 1 375.469 1.896 50 0 GDAAMM CN(CC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)[O-])C1)c1ccccc1 ZINC000091793036 211208814 /nfs/dbraw/zinc/20/88/14/211208814.db2.gz YIJCHROZOHFHSM-MJGOQNOKSA-N -1 1 389.496 1.537 50 0 GDAAMM Cc1nc(CCNC(=O)c2cnc(-c3cccnc3)[n-]c2=O)nc2c1CCC2 ZINC000091706764 211204339 /nfs/dbraw/zinc/20/43/39/211204339.db2.gz GBUOZKZMBFQCAI-UHFFFAOYSA-N -1 1 376.420 1.804 50 0 GDAAMM O=C([O-])Cc1cc(C2CCN(C(=O)Cc3ccc4c(c3)NC(=O)CO4)CC2)n[nH]1 ZINC000067820787 211023467 /nfs/dbraw/zinc/02/34/67/211023467.db2.gz OSVZJBQJPCESCY-UHFFFAOYSA-N -1 1 398.419 1.316 50 0 GDAAMM O=C(NCC[C@H]1COc2ccccc2O1)c1ccc(NCc2nn[n-]n2)nc1 ZINC000067712777 211016945 /nfs/dbraw/zinc/01/69/45/211016945.db2.gz SRACVZZGTARGTR-ZDUSSCGKSA-N -1 1 381.396 1.167 50 0 GDAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000101506996 136196388 /nfs/dbraw/zinc/19/63/88/136196388.db2.gz SLIJSWIMBQGZEX-UHFFFAOYSA-N -1 1 384.415 1.147 50 0 GDAAMM CCC[C@@]1(C(=O)OCC)C[C@](C)(C(=O)CSc2nc(C)cc(=O)[n-]2)OC1=O ZINC000006162542 570278857 /nfs/dbraw/zinc/27/88/57/570278857.db2.gz APOCNGHGMDHRTP-MSOLQXFVSA-N -1 1 396.465 1.795 50 0 GDAAMM COc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[n-]2)cc1OC ZINC000011905794 570592331 /nfs/dbraw/zinc/59/23/31/570592331.db2.gz IPAVAKVYRSEUTM-UHFFFAOYSA-N -1 1 379.438 1.361 50 0 GDAAMM COc1ccc(CCNC(=O)CSc2nc3[nH]cnc3c(=O)[n-]2)cc1OC ZINC000033027589 570665184 /nfs/dbraw/zinc/66/51/84/570665184.db2.gz HJWBYBRNXWZMFS-UHFFFAOYSA-N -1 1 389.437 1.527 50 0 GDAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)N1CCN(Cc2ccccc2)CC1 ZINC000033027529 570665244 /nfs/dbraw/zinc/66/52/44/570665244.db2.gz URNQVWRDZFXFDT-UHFFFAOYSA-N -1 1 384.465 1.495 50 0 GDAAMM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(Cl)cccc3N3CCC[C@H]32)C1=O ZINC000229901105 570667313 /nfs/dbraw/zinc/66/73/13/570667313.db2.gz CCPCIENAKDVIIM-KSSFIOAISA-N -1 1 377.828 1.576 50 0 GDAAMM Cc1nnnn1-c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1C ZINC000058268662 570724155 /nfs/dbraw/zinc/72/41/55/570724155.db2.gz OHJDDMUJPKMXPV-UHFFFAOYSA-N -1 1 398.448 1.965 50 0 GDAAMM CC(=O)c1cccc(S(=O)(=O)[N-]c2cccc([C@@]3(C)NC(=O)NC3=O)c2)c1 ZINC000032935282 570947972 /nfs/dbraw/zinc/94/79/72/570947972.db2.gz VMOACHSBVXBCLU-GOSISDBHSA-N -1 1 387.417 1.745 50 0 GDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1S(N)(=O)=O ZINC000007051327 530543927 /nfs/dbraw/zinc/54/39/27/530543927.db2.gz YZAQMBITNQHRRB-UHFFFAOYSA-N -1 1 382.463 1.632 50 0 GDAAMM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccccc1F ZINC000012235996 530554808 /nfs/dbraw/zinc/55/48/08/530554808.db2.gz YATZOCBVAMXCBE-GFCCVEGCSA-N -1 1 387.458 1.799 50 0 GDAAMM O=C(NCCCNC(=O)C(Cl)(Cl)Cl)c1nc2ccccc2c(=O)[n-]1 ZINC000022471196 530572772 /nfs/dbraw/zinc/57/27/72/530572772.db2.gz JZVWRKIVHJAFDP-UHFFFAOYSA-N -1 1 391.642 1.529 50 0 GDAAMM CC(C)(C)OC(=O)N1Cc2[nH]c(I)nc2C[C@H]1C(=O)[O-] ZINC000242498447 531055218 /nfs/dbraw/zinc/05/52/18/531055218.db2.gz HFHYPRGDIWDXFP-QMMMGPOBSA-N -1 1 393.181 1.761 50 0 GDAAMM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)NCCOCCO ZINC000013682009 210079824 /nfs/dbraw/zinc/07/98/24/210079824.db2.gz LQQJTWKPJKLQSL-UHFFFAOYSA-N -1 1 399.399 1.670 50 0 biogenic GDAAMM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)NCCOCCO ZINC000013682009 210079826 /nfs/dbraw/zinc/07/98/26/210079826.db2.gz LQQJTWKPJKLQSL-UHFFFAOYSA-N -1 1 399.399 1.670 50 0 biogenic GDAAMM O=c1[n-]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(=O)N2 ZINC000001067280 209295621 /nfs/dbraw/zinc/29/56/21/209295621.db2.gz SKYDCFJLHBKZCB-UHFFFAOYSA-N -1 1 394.231 1.981 50 0 GDAAMM O=C(CN1C(=O)/C(=C2\NC(=S)[N-]C2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000100894466 211393112 /nfs/dbraw/zinc/39/31/12/211393112.db2.gz NUMQTPZPHVECKF-NXVVXOECSA-N -1 1 396.403 1.526 50 0 GDAAMM COC(=O)C[C@H](c1c(C)[n-][nH]c1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000095474844 211247725 /nfs/dbraw/zinc/24/77/25/211247725.db2.gz SZXNQXIVXHYEQL-NSHDSACASA-N -1 1 385.376 1.731 50 0 GDAAMM CC(C)n1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)cn1 ZINC000095378254 211233045 /nfs/dbraw/zinc/23/30/45/211233045.db2.gz GXPKLNZLSADMLX-WBVHZDCISA-N -1 1 378.473 1.492 50 0 GDAAMM O=C(NCCCN1CCc2ccccc21)c1cnc(Cn2cncn2)[n-]c1=O ZINC000091643596 211199279 /nfs/dbraw/zinc/19/92/79/211199279.db2.gz XFSOVLNKFGPEPQ-UHFFFAOYSA-N -1 1 379.424 1.005 50 0 GDAAMM O=C(C=Cc1ccccc1)NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471041 210413965 /nfs/dbraw/zinc/41/39/65/210413965.db2.gz SLIUXHHTSVIURG-VAWYXSNFSA-N -1 1 376.416 1.873 50 0 biogenic GDAAMM O=S(=O)([N-]C[C@@H](c1cccnc1)N1CCOCC1)c1cc(F)ccc1F ZINC000020486097 210340018 /nfs/dbraw/zinc/34/00/18/210340018.db2.gz ZZUFMHRQIDWILA-INIZCTEOSA-N -1 1 383.420 1.712 50 0 GDAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)n1 ZINC000014230096 221305685 /nfs/dbraw/zinc/30/56/85/221305685.db2.gz ZXYZMTSRBVVJGO-YPMHNXCESA-N -1 1 387.527 1.239 50 0 GDAAMM CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000011902984 570227013 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1.779 50 0 GDAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3[O-])=NN2)c(OC)c1OC ZINC000015834723 210172502 /nfs/dbraw/zinc/17/25/02/210172502.db2.gz VPZPDBUINCOHFZ-VIFPVBQESA-N -1 1 392.437 1.613 50 0 GDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(N)(=O)=O ZINC000008110927 530548493 /nfs/dbraw/zinc/54/84/93/530548493.db2.gz BOHDWXHAVHYFMV-UHFFFAOYSA-N -1 1 384.435 1.214 50 0 GDAAMM Cc1c(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c(=O)n(C)c(=O)n1C ZINC000004337743 530535818 /nfs/dbraw/zinc/53/58/18/530535818.db2.gz UBHNZHYCHXTJMG-UHFFFAOYSA-N -1 1 378.237 1.500 50 0 GDAAMM C[C@H](OC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)C(N)=O ZINC000013096764 210051947 /nfs/dbraw/zinc/05/19/47/210051947.db2.gz ULLDMBIPHDDWDP-VIFPVBQESA-N -1 1 384.360 1.796 50 0 GDAAMM C[C@H]1CCc2sc3c(c2C1)c(=O)n(CC(=O)[O-])c(=O)n3CCN1CCCC1 ZINC000006759905 209681812 /nfs/dbraw/zinc/68/18/12/209681812.db2.gz HSBWUVSIRPOFJU-LBPRGKRZSA-N -1 1 391.493 1.530 50 0 GDAAMM Cc1nc(-c2ncc(C(=O)N3CCC4(CNC(=O)O4)CC3)c(=O)[n-]2)cs1 ZINC000096132862 211304766 /nfs/dbraw/zinc/30/47/66/211304766.db2.gz PHOXPMWSTCUTTG-UHFFFAOYSA-N -1 1 375.410 1.329 50 0 GDAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(-n2cn[nH]c2=O)c1 ZINC000095941729 211283685 /nfs/dbraw/zinc/28/36/85/211283685.db2.gz BGXWLAYEKZDSAX-UHFFFAOYSA-N -1 1 390.377 1.068 50 0 GDAAMM COC(=O)C[C@@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1c(C)[n-][nH]c1=O ZINC000095473439 211247851 /nfs/dbraw/zinc/24/78/51/211247851.db2.gz XNZOPSUINFDSMI-STQMWFEESA-N -1 1 396.469 1.292 50 0 GDAAMM COc1ccc(S(=O)(=O)[N-]c2ccnc(C(=O)N3CCN(C)CC3)c2)cc1 ZINC000020532885 210346176 /nfs/dbraw/zinc/34/61/76/210346176.db2.gz ZXTVHHLGDIGHOW-UHFFFAOYSA-N -1 1 390.465 1.279 50 0 GDAAMM CCc1cc(N2CCC[C@@H](Cn3cc(C(=O)[O-])nn3)C2)nc(N2CCCC2)n1 ZINC000067773774 136164903 /nfs/dbraw/zinc/16/49/03/136164903.db2.gz SFDBAUVIPNUYHW-CQSZACIVSA-N -1 1 385.472 1.846 50 0 GDAAMM CC[C@H]1CN(c2ncc(C(C)(C)C(=O)[O-])c(N3CCOCC3)n2)CCN1C ZINC000096148652 136184572 /nfs/dbraw/zinc/18/45/72/136184572.db2.gz PPVZOUNASLCGNR-AWEZNQCLSA-N -1 1 377.489 1.206 50 0 GDAAMM COc1cccc(N2CCN(C(=O)CCc3c(C)nc4[n-]cnn4c3=O)CC2)c1 ZINC000101504256 136196439 /nfs/dbraw/zinc/19/64/39/136196439.db2.gz XWQFAEAMHUZQSX-UHFFFAOYSA-N -1 1 396.451 1.016 50 0 GDAAMM CN(CCCNC(=O)c1nc2ccccc2c(=O)[n-]1)C(=O)Cc1ccccc1 ZINC000022471480 570317916 /nfs/dbraw/zinc/31/79/16/570317916.db2.gz DXXSADQJKXSUMR-UHFFFAOYSA-N -1 1 378.432 1.744 50 0 GDAAMM C[C@@H](C(=O)N1CCc2nc(-c3cccc(C(=O)[O-])c3)[nH]c2C1)N1CCCC1=O ZINC000219551814 570366782 /nfs/dbraw/zinc/36/67/82/570366782.db2.gz ANTLMUKLVQRYAN-LBPRGKRZSA-N -1 1 382.420 1.671 50 0 GDAAMM Cn1cc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1C(=O)[O-] ZINC000237705859 570390548 /nfs/dbraw/zinc/39/05/48/570390548.db2.gz AKGRECCBEZWYDS-KRWDZBQOSA-N -1 1 377.466 1.839 50 0 GDAAMM O=C(NC1(c2nn[n-]n2)CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000072288640 570478458 /nfs/dbraw/zinc/47/84/58/570478458.db2.gz VJGKCGXEHNYHKS-UHFFFAOYSA-N -1 1 390.469 1.184 50 0 GDAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O ZINC000043572263 570628451 /nfs/dbraw/zinc/62/84/51/570628451.db2.gz KGXFOPOXFFNRAL-AVRDEDQJSA-N -1 1 390.443 1.633 50 0 GDAAMM COC(=O)c1ccc(NC(=O)Cc2sc(N3CCOCC3)nc2[O-])cc1 ZINC000012391107 570643816 /nfs/dbraw/zinc/64/38/16/570643816.db2.gz GDCMUPVEJRMDOL-CYBMUJFWSA-N -1 1 377.422 1.132 50 0 GDAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1 ZINC000006887399 570681713 /nfs/dbraw/zinc/68/17/13/570681713.db2.gz YSJJFXQPADTYKX-UHFFFAOYSA-N -1 1 387.461 1.963 50 0 GDAAMM O=C(c1ncccc1[O-])N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1 ZINC000065373549 570762157 /nfs/dbraw/zinc/76/21/57/570762157.db2.gz JRSZBKBPSWMHRT-UHFFFAOYSA-N -1 1 379.420 1.756 50 0 GDAAMM CCOC(=O)c1c[n-]nc1S(=O)(=O)Oc1cccc(N2CCCC2=O)c1 ZINC000012506251 570822193 /nfs/dbraw/zinc/82/21/93/570822193.db2.gz ZNEQFCPWUWQJMA-UHFFFAOYSA-N -1 1 379.394 1.481 50 0 GDAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc2c(c1)CCO2 ZINC000170626662 570883848 /nfs/dbraw/zinc/88/38/48/570883848.db2.gz DPLVWRIVRHUCAE-UHFFFAOYSA-N -1 1 394.474 1.863 50 0 GDAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000002129783 570959080 /nfs/dbraw/zinc/95/90/80/570959080.db2.gz DDGWAHPPTDOPLD-FKRHRZSBSA-N -1 1 397.431 1.214 50 0 biogenic GDAAMM COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000007725844 571024008 /nfs/dbraw/zinc/02/40/08/571024008.db2.gz ZEYLUTPMQWTYPJ-UHFFFAOYSA-N -1 1 388.445 1.879 50 0 GDAAMM COc1ccc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1C(=O)[O-] ZINC000042794932 600542608 /nfs/dbraw/zinc/54/26/08/600542608.db2.gz YFBQYFMEJRQLPQ-GFCCVEGCSA-N -1 1 381.410 1.570 50 0 GDAAMM CCOC(=O)c1sc(NC(=O)CSc2nc(OC)cc(=O)[n-]2)nc1C ZINC000012413771 530555770 /nfs/dbraw/zinc/55/57/70/530555770.db2.gz CSHGFSMQBZJYJN-UHFFFAOYSA-N -1 1 384.439 1.451 50 0 GDAAMM COc1cc(N2C(=O)[C@@H](CCSC)NC2=S)ccc1[N-]S(C)(=O)=O ZINC000032826007 530609907 /nfs/dbraw/zinc/60/99/07/530609907.db2.gz RVMPVGHLAGPQSR-LLVKDONJSA-N -1 1 389.524 1.410 50 0 GDAAMM COC(=O)c1ccc(S(=O)(=O)[N-]c2nc(CCc3ccco3)n[nH]2)s1 ZINC000170609084 530585945 /nfs/dbraw/zinc/58/59/45/530585945.db2.gz XWZYOTMDCYMCMK-UHFFFAOYSA-N -1 1 382.423 1.832 50 0 GDAAMM CCc1c([O-])nc(SCC(=O)N2CCOCC2)n(C2CCCCC2)c1=O ZINC000001407542 209326796 /nfs/dbraw/zinc/32/67/96/209326796.db2.gz FQQPLSFAYYQVDI-UHFFFAOYSA-N -1 1 381.498 1.967 50 0 GDAAMM Cc1cc(NC(=O)C(=O)N2CCc3ccccc3C2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000009037226 209248560 /nfs/dbraw/zinc/24/85/60/209248560.db2.gz PKFVQQKZEBATSH-UHFFFAOYSA-N -1 1 392.419 1.096 50 0 GDAAMM O=C(c1ncccc1[O-])N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1 ZINC000095525486 211273307 /nfs/dbraw/zinc/27/33/07/211273307.db2.gz ZJHSXVURWWAYCQ-UHFFFAOYSA-N -1 1 397.479 1.919 50 0 GDAAMM COc1ccc2c(c1)OC[C@]1(C(=O)[O-])CN(CC(=O)NCc3ccco3)C[C@H]21 ZINC000095508296 211259317 /nfs/dbraw/zinc/25/93/17/211259317.db2.gz KPWFRXRRFOMGII-OXQOHEQNSA-N -1 1 386.404 1.467 50 0 GDAAMM O=C([O-])CC[C@@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CC[C@@H]1N1CCOCC1 ZINC000092020860 211212461 /nfs/dbraw/zinc/21/24/61/211212461.db2.gz INBAXAGCERBPIH-PBHICJAKSA-N -1 1 390.484 1.316 50 0 GDAAMM C[C@H]1CNC(=O)CCN1C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000091950570 211212812 /nfs/dbraw/zinc/21/28/12/211212812.db2.gz RXURCGJMNWDDJU-PXRHCINRSA-N -1 1 384.480 1.588 50 0 GDAAMM O=C([O-])CC[C@@H]1CN(C(=O)NCCc2ccccc2)CC[C@@H]1N1CCOCC1 ZINC000091859372 211208245 /nfs/dbraw/zinc/20/82/45/211208245.db2.gz MGMLTYMGZYWMFU-MOPGFXCFSA-N -1 1 389.496 1.826 50 0 GDAAMM CCc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)ccn1 ZINC000091830083 211208299 /nfs/dbraw/zinc/20/82/99/211208299.db2.gz HCHOVWOOGVQBNQ-AEFFLSMTSA-N -1 1 375.469 1.672 50 0 GDAAMM NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091321342 211190055 /nfs/dbraw/zinc/19/00/55/211190055.db2.gz OAYWFNXIDWDFKH-MRXNPFEDSA-N -1 1 375.388 1.297 50 0 GDAAMM COc1ccc(C(=O)[N-]N2CCCCC2=O)nc1I ZINC000089466855 211181706 /nfs/dbraw/zinc/18/17/06/211181706.db2.gz MPMCZTSDPPSRQM-UHFFFAOYSA-N -1 1 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CCCN1C[C@@H](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)CC1=O ZINC000426684015 528293235 /nfs/dbraw/zinc/29/32/35/528293235.db2.gz YLEKUIKCLXSWBE-LBPRGKRZSA-N -1 1 384.458 1.199 50 0 GDAAMM O=C(NCCCNS(=O)(=O)c1ccccc1)c1nc2ccccc2c(=O)[n-]1 ZINC000022471081 570317860 /nfs/dbraw/zinc/31/78/60/570317860.db2.gz REQBZRODBIZMQQ-UHFFFAOYSA-N -1 1 386.433 1.022 50 0 GDAAMM COc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1 ZINC000011858123 570439822 /nfs/dbraw/zinc/43/98/22/570439822.db2.gz JLXCYGZKYHMROX-UHFFFAOYSA-N -1 1 396.446 1.563 50 0 GDAAMM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C1=O ZINC000011904986 570446057 /nfs/dbraw/zinc/44/60/57/570446057.db2.gz YWLQWCUPDPOVOQ-NSHDSACASA-N -1 1 398.437 1.939 50 0 GDAAMM CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccccc21 ZINC000005345674 570561014 /nfs/dbraw/zinc/56/10/14/570561014.db2.gz UEFQAANVPGNZGO-AUKZQPGHSA-N -1 1 385.420 1.070 50 0 GDAAMM COc1ccc(N[C@H]2CC(=O)N(CCC(C)C)C2=O)cc1[N-]S(C)(=O)=O 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ZINC000033330666 570986541 /nfs/dbraw/zinc/98/65/41/570986541.db2.gz CHLDVPGJTBSCQY-SILNSSARSA-N -1 1 395.459 1.908 50 0 GDAAMM O=C(NN1CC(=O)[N-]C1=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000012747466 570991836 /nfs/dbraw/zinc/99/18/36/570991836.db2.gz ZSGOPQGJNJHCIK-UHFFFAOYSA-N -1 1 386.433 1.448 50 0 GDAAMM O=C([O-])c1sc(Cl)cc1S(=O)(=O)NCCCN1CCC[C@@H](O)C1 ZINC000670464644 531833396 /nfs/dbraw/zinc/83/33/96/531833396.db2.gz TZOJOVIMWYCFFE-SECBINFHSA-N -1 1 382.891 1.225 50 0 GDAAMM NS(=O)(=O)c1ccccc1NC(=O)c1c([O-])n2c3c(cccc3c1=O)CC2 ZINC000001248309 209317872 /nfs/dbraw/zinc/31/78/72/209317872.db2.gz MVGQJFVKYDWLKD-UHFFFAOYSA-N -1 1 385.401 1.163 50 0 GDAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000009037523 209249073 /nfs/dbraw/zinc/24/90/73/209249073.db2.gz DCRUFKWBGDLASH-RYUDHWBXSA-N -1 1 386.456 1.269 50 0 GDAAMM COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(=O)[nH]cc(C(=O)OC)c1[O-] ZINC000218060325 209185632 /nfs/dbraw/zinc/18/56/32/209185632.db2.gz 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COc1cccc(CN2CCC3(CN(C)C(=O)O3)CC2)c1O[C@H](C)C(=O)[O-] ZINC000072476566 211124817 /nfs/dbraw/zinc/12/48/17/211124817.db2.gz LSXQPTAEUJPART-CYBMUJFWSA-N -1 1 378.425 1.964 50 0 GDAAMM CCS[C@H](C)C(=O)N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[n-]c2=O)C1 ZINC000071748416 211054473 /nfs/dbraw/zinc/05/44/73/211054473.db2.gz JZOUGUNAPBVBFD-LLVKDONJSA-N -1 1 386.477 1.562 50 0 GDAAMM O=C(Nc1ccccc1)C(=O)N1CCc2c(nc(-c3ccccn3)[n-]c2=O)C1 ZINC000071747421 211053584 /nfs/dbraw/zinc/05/35/84/211053584.db2.gz HMXUDFBZQUKFJR-UHFFFAOYSA-N -1 1 375.388 1.355 50 0 GDAAMM O=C([O-])Cc1cc(C2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)n[nH]1 ZINC000067771473 211022006 /nfs/dbraw/zinc/02/20/06/211022006.db2.gz ZPJVNBBIRWLBPW-OAHLLOKOSA-N -1 1 382.420 1.869 50 0 GDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCCCNc1ccccc1 ZINC000062640056 136156352 /nfs/dbraw/zinc/15/63/52/136156352.db2.gz XHNWRMBOQZHKOI-UHFFFAOYSA-N -1 1 399.495 1.466 50 0 GDAAMM O=c1c2c(nc3[n-]c(Cc4n[nH]c(CCc5ccccc5)n4)nn31)CCCC2 ZINC000102117538 570287368 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0 GDAAMM Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000007419304 570838923 /nfs/dbraw/zinc/83/89/23/570838923.db2.gz AEBLAHMSCKKWNX-UHFFFAOYSA-N -1 1 377.360 1.931 50 0 GDAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(-c4nnnn4C4CC4)c3)cc2o1 ZINC000012560617 570865033 /nfs/dbraw/zinc/86/50/33/570865033.db2.gz KVTHYSVZJPPWGQ-UHFFFAOYSA-N -1 1 398.404 1.910 50 0 GDAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCc1c[nH]c2ccc(Cl)cc12 ZINC000004770945 530537669 /nfs/dbraw/zinc/53/76/69/530537669.db2.gz BMVQUYXEBGSVJE-UHFFFAOYSA-N -1 1 382.829 1.027 50 0 GDAAMM CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000005067316 530538109 /nfs/dbraw/zinc/53/81/09/530538109.db2.gz MSYWZUOJPBKGID-GXSJLCMTSA-N -1 1 385.163 1.768 50 0 GDAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(NS(C)(=O)=O)c2)cc1OC ZINC000012520975 530555659 /nfs/dbraw/zinc/55/56/59/530555659.db2.gz BFADDIFKLRUVON-UHFFFAOYSA-N -1 1 386.451 1.876 50 0 GDAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC ZINC000002323677 209356823 /nfs/dbraw/zinc/35/68/23/209356823.db2.gz ZMKACOXQJRACQT-UHFFFAOYSA-N -1 1 394.405 1.958 50 0 GDAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000000840832 209270679 /nfs/dbraw/zinc/27/06/79/209270679.db2.gz TVJPUSBAPFFRBO-UHFFFAOYSA-N -1 1 396.490 1.817 50 0 GDAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O ZINC000008737972 212076733 /nfs/dbraw/zinc/07/67/33/212076733.db2.gz KGXFOPOXFFNRAL-GCJKJVERSA-N -1 1 390.443 1.633 50 0 GDAAMM O=C(CN1c2ccccc2/C(=C2/NC(=S)[N-]C2=O)C1=O)Nc1ccccc1 ZINC000100894463 211393042 /nfs/dbraw/zinc/39/30/42/211393042.db2.gz HRADDRDLJDJYIN-NXVVXOECSA-N -1 1 378.413 1.387 50 0 GDAAMM COc1ccc(NC(=O)N[C@@H](C)Cc2cnccn2)cc1[N-]S(C)(=O)=O ZINC000096165035 211316455 /nfs/dbraw/zinc/31/64/55/211316455.db2.gz ZSBQBGFUMKMHTG-NSHDSACASA-N -1 1 379.442 1.609 50 0 GDAAMM O=C([O-])CC[C@@H]1CN(C(=O)c2cnn3ccccc23)CC[C@@H]1N1CCOCC1 ZINC000095390346 211237459 /nfs/dbraw/zinc/23/74/59/211237459.db2.gz AJRSERDPNCVJJU-WBVHZDCISA-N -1 1 386.452 1.362 50 0 GDAAMM O=C([O-])[C@H](Cc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000091693030 211203107 /nfs/dbraw/zinc/20/31/07/211203107.db2.gz MZBYOFZABYTSQS-INIZCTEOSA-N -1 1 379.376 1.734 50 0 GDAAMM CCCNc1ncc(CN2CCC3(C[C@@H](C(=O)[O-])N(C(C)=O)C3)CC2)cn1 ZINC000082096786 211159336 /nfs/dbraw/zinc/15/93/36/211159336.db2.gz CQEXEWBOAZSFOY-INIZCTEOSA-N -1 1 375.473 1.586 50 0 GDAAMM COc1cc(C(=O)[O-])cc(C(=O)N2CCC3(C[C@@H](C(=O)[O-])[N@@H+](C)C3)CC2)c1 ZINC000072171710 211082161 /nfs/dbraw/zinc/08/21/61/211082161.db2.gz JFIORZXAEAQAGA-HNNXBMFYSA-N -1 1 376.409 1.405 50 0 GDAAMM COc1ccc(OCc2cc(C(=O)N[C@@H](C)c3nn[n-]n3)[nH]n2)c(Cl)c1 ZINC000067674815 211015575 /nfs/dbraw/zinc/01/55/75/211015575.db2.gz AVOKAUWQXBCYPD-QMMMGPOBSA-N -1 1 377.792 1.655 50 0 GDAAMM O=S(=O)([N-]C[C@H](c1cccnc1)N1CCOCC1)c1cc(F)ccc1F ZINC000020486094 210340275 /nfs/dbraw/zinc/34/02/75/210340275.db2.gz ZZUFMHRQIDWILA-MRXNPFEDSA-N -1 1 383.420 1.712 50 0 GDAAMM COC(=O)CNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000008765285 221056453 /nfs/dbraw/zinc/05/64/53/221056453.db2.gz WUHOOPOSQVWQDU-UHFFFAOYSA-N -1 1 383.356 1.834 50 0 biogenic GDAAMM COC(=O)CNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000008765285 221056455 /nfs/dbraw/zinc/05/64/55/221056455.db2.gz WUHOOPOSQVWQDU-UHFFFAOYSA-N -1 1 383.356 1.834 50 0 biogenic GDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N(C)Cc1cccc(F)c1 ZINC000048236783 132430308 /nfs/dbraw/zinc/43/03/08/132430308.db2.gz YNSZIJLTLHTVQW-UHFFFAOYSA-N -1 1 388.443 1.645 50 0 GDAAMM Cn1nnnc1-c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000022203239 570307548 /nfs/dbraw/zinc/30/75/48/570307548.db2.gz NNCCFJLQTGWUHB-UHFFFAOYSA-N -1 1 384.421 1.563 50 0 GDAAMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1 ZINC000035536720 570390813 /nfs/dbraw/zinc/39/08/13/570390813.db2.gz HBUDATQOFQBJPG-UHFFFAOYSA-N -1 1 389.433 1.855 50 0 GDAAMM COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C(=O)[O-])cc2)N(C)C)cc1 ZINC000061720726 570503533 /nfs/dbraw/zinc/50/35/33/570503533.db2.gz SEDBEJVKCYZBKD-KRWDZBQOSA-N -1 1 385.420 1.751 50 0 GDAAMM CCn1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2C(C)=O)c2ccccc21 ZINC000101766036 570830919 /nfs/dbraw/zinc/83/09/19/570830919.db2.gz ZUEFKOFBVLSBCO-INIZCTEOSA-N -1 1 395.419 1.451 50 0 GDAAMM O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1nc2ccccc2c(=O)[n-]1 ZINC000044903517 570982364 /nfs/dbraw/zinc/98/23/64/570982364.db2.gz OHXHSCYGSRJROF-UHFFFAOYSA-N -1 1 395.419 1.116 50 0 GDAAMM Cc1ccnc(SCc2cc(=O)c3c([O-])n(-c4nc(C)cc(C)n4)nc3[nH]2)n1 ZINC000018240903 210218321 /nfs/dbraw/zinc/21/83/21/210218321.db2.gz SCOKZOGAOBQXLU-UHFFFAOYSA-N -1 1 395.448 1.805 50 0 GDAAMM Cc1ccnc(SCc2cc([O-])c3c(=O)n(-c4nc(C)cc(C)n4)nc-3[nH]2)n1 ZINC000018240903 210218325 /nfs/dbraw/zinc/21/83/25/210218325.db2.gz SCOKZOGAOBQXLU-UHFFFAOYSA-N -1 1 395.448 1.805 50 0 GDAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCSCc1ccc(Cl)cc1 ZINC000033330744 530612535 /nfs/dbraw/zinc/61/25/35/530612535.db2.gz 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Cc1[n-][nH]c(=O)c1CC(=O)N1CCOC[C@H]1CC(=O)Nc1cccc(F)c1 ZINC000072432666 211117628 /nfs/dbraw/zinc/11/76/28/211117628.db2.gz DPGNCWYQVWUMBC-CQSZACIVSA-N -1 1 376.388 1.362 50 0 GDAAMM O=C([O-])Cn1nccc1[C@@H]1CCCN(C(=O)c2cc(-c3ccccn3)[nH]n2)C1 ZINC000426653072 534511041 /nfs/dbraw/zinc/51/10/41/534511041.db2.gz ZCKMMHNQAVNMTA-CYBMUJFWSA-N -1 1 380.408 1.773 50 0 GDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N(C)Cc1cccs1 ZINC000048236041 570222068 /nfs/dbraw/zinc/22/20/68/570222068.db2.gz ZZHTZEKLMLVNKW-UHFFFAOYSA-N -1 1 376.482 1.568 50 0 GDAAMM CCn1cc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)OCCO4)n2)cn1 ZINC000575414847 570305538 /nfs/dbraw/zinc/30/55/38/570305538.db2.gz XTALRWNYTNGZCU-UHFFFAOYSA-N -1 1 391.409 1.203 50 0 GDAAMM CC[C@@H](C)NC(=O)c1cnc(N2CCN(c3ccccc3OC)CC2)[n-]c1=O ZINC000036314047 570612356 /nfs/dbraw/zinc/61/23/56/570612356.db2.gz IZGGWASCOFHSID-CQSZACIVSA-N -1 1 385.468 1.633 50 0 GDAAMM COC(=O)c1cc(C)sc1NC(=O)Cc1sc(N2CCOCC2)nc1[O-] ZINC000012409315 570655382 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GDAAMM COc1cccc([C@@H]2CN(C(=O)CSc3nnc(C)[nH]3)C[C@H]2C(=O)[O-])c1 ZINC000091817885 211208976 /nfs/dbraw/zinc/20/89/76/211208976.db2.gz SUCMVXFPYCFWKD-UONOGXRCSA-N -1 1 376.438 1.541 50 0 GDAAMM COc1cccc([C@@H]2CN(C(=O)CSc3nc(C)n[nH]3)C[C@H]2C(=O)[O-])c1 ZINC000091817885 211208980 /nfs/dbraw/zinc/20/89/80/211208980.db2.gz SUCMVXFPYCFWKD-UONOGXRCSA-N -1 1 376.438 1.541 50 0 GDAAMM O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cnc(C2CC2)[n-]c1=O ZINC000091663149 211200763 /nfs/dbraw/zinc/20/07/63/211200763.db2.gz XTEOGDGOWLPJOR-UHFFFAOYSA-N -1 1 387.484 1.884 50 0 GDAAMM O=C(COC[C@H]1CCCCO1)N1CCc2c(=O)[n-]c(-c3ccncc3)nc2C1 ZINC000077437693 211135317 /nfs/dbraw/zinc/13/53/17/211135317.db2.gz RSBVQBAVKCAEKL-OAHLLOKOSA-N -1 1 384.436 1.302 50 0 GDAAMM CC[C@@]1(C(=O)[O-])C[C@H](C(=O)NC(C)(C)C(=O)[O-])[C@H](c2ccc(OC)cc2)[N@H+]1C ZINC000067847274 211025388 /nfs/dbraw/zinc/02/53/88/211025388.db2.gz IWHVOGIABAXSKX-AVYPCKFXSA-N -1 1 392.452 1.901 50 0 GDAAMM COCCCNC(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[n-]n21 ZINC000021537428 210385377 /nfs/dbraw/zinc/38/53/77/210385377.db2.gz GKMHSLJMQVDFMN-UHFFFAOYSA-N -1 1 391.428 1.469 50 0 GDAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000014230090 221306199 /nfs/dbraw/zinc/30/61/99/221306199.db2.gz ZXYZMTSRBVVJGO-DGCLKSJQSA-N -1 1 387.527 1.239 50 0 GDAAMM CCS[C@H]1CC[C@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)C1 ZINC000072303484 570260750 /nfs/dbraw/zinc/26/07/50/570260750.db2.gz UMKPKZFZUDNNAY-GJZGRUSLSA-N -1 1 394.541 1.638 50 0 GDAAMM Cn1cccc1[C@@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)N1CCOCC1 ZINC000021154068 570292461 /nfs/dbraw/zinc/29/24/61/570292461.db2.gz ISMSFHVUISPBHW-MRXNPFEDSA-N -1 1 385.436 1.655 50 0 GDAAMM COc1ccc2nc(C)cc(SC[C@H](NC(=O)CN(C)C)C(=O)[O-])c2c1 ZINC000012324203 570314564 /nfs/dbraw/zinc/31/45/64/570314564.db2.gz SOUPDXWXFPYSLA-HNNXBMFYSA-N -1 1 377.466 1.775 50 0 GDAAMM O=C(c1ccc(S(=O)(=O)[N-]C[C@H]2CCCO2)o1)N1CCc2ccccc21 ZINC000035597554 570400425 /nfs/dbraw/zinc/40/04/25/570400425.db2.gz 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CCc1nn(CC)c(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)cn21 ZINC000065247265 570747529 /nfs/dbraw/zinc/74/75/29/570747529.db2.gz YSVKTYGNZOMDLE-UHFFFAOYSA-N -1 1 376.438 1.888 50 0 GDAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(C(C)C)cc1 ZINC000101766171 570830823 /nfs/dbraw/zinc/83/08/23/570830823.db2.gz XYGDVFFDDFPUJC-OAHLLOKOSA-N -1 1 384.436 1.990 50 0 GDAAMM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(C)c2=O)=NN1C(=O)CC ZINC000101766226 570831260 /nfs/dbraw/zinc/83/12/60/570831260.db2.gz WHJHZGTWHUTVTH-ZDUSSCGKSA-N -1 1 386.408 1.266 50 0 GDAAMM COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(=O)[n-]2)CC1 ZINC000018061814 210212713 /nfs/dbraw/zinc/21/27/13/210212713.db2.gz NWIPMUFFWFKTIZ-UHFFFAOYSA-N -1 1 388.493 1.836 50 0 GDAAMM CNC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000015105996 210152318 /nfs/dbraw/zinc/15/23/18/210152318.db2.gz LILSOMVPASSDJC-PVXIVEMSSA-N -1 1 380.242 1.679 50 0 GDAAMM CCc1c([O-])nc(SCC(=O)Nc2nc(C)c(CC(=O)OC)s2)[nH]c1=O ZINC000013945723 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1 375.473 1.586 50 0 GDAAMM COC(=O)Nc1ccc(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)cc1[O-] ZINC000095963344 222365175 /nfs/dbraw/zinc/36/51/75/222365175.db2.gz UUNJZYDVZJLSRW-SFHVURJKSA-N -1 1 395.481 1.508 50 0 GDAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(N)n(C2CCOCC2)[n-]c1=O ZINC000096115902 222382784 /nfs/dbraw/zinc/38/27/84/222382784.db2.gz FKYZSERABLBDOX-CQSZACIVSA-N -1 1 375.381 1.387 50 0 biogenic GDAAMM CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccccc21 ZINC000020548621 570267417 /nfs/dbraw/zinc/26/74/17/570267417.db2.gz UEFQAANVPGNZGO-ZCQATVAHSA-N -1 1 385.420 1.070 50 0 GDAAMM CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000014225295 570298318 /nfs/dbraw/zinc/29/83/18/570298318.db2.gz SZAFPUMRPHHXRB-UHFFFAOYSA-N -1 1 397.478 1.744 50 0 GDAAMM Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000024984145 570401370 /nfs/dbraw/zinc/40/13/70/570401370.db2.gz FSOYXTIRGXFYEE-CQSZACIVSA-N -1 1 394.522 1.952 50 0 GDAAMM COC(=O)c1nn(-c2ccccc2)c([O-])c([C@H]2OC(=O)c3ccccc32)c1=O ZINC000006662392 570525588 /nfs/dbraw/zinc/52/55/88/570525588.db2.gz ARBVJZOQNQIPSE-KRWDZBQOSA-N -1 1 378.340 1.985 50 0 GDAAMM CS(=O)(=O)Nc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000032595853 570679843 /nfs/dbraw/zinc/67/98/43/570679843.db2.gz VGMQJLQURUWXOP-UHFFFAOYSA-N -1 1 397.434 1.190 50 0 GDAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c1=O ZINC000101456584 570823995 /nfs/dbraw/zinc/82/39/95/570823995.db2.gz YABYQPNFVNANLD-LBPRGKRZSA-N -1 1 376.438 1.801 50 0 GDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000014374030 570843413 /nfs/dbraw/zinc/84/34/13/570843413.db2.gz MWPSHWMZFFAHII-ZDUSSCGKSA-N -1 1 388.443 1.864 50 0 GDAAMM CN(Cc1nc(-c2ccccn2)no1)C(=O)c1ccc(-n2cnnn2)cc1[O-] ZINC000077285704 570903096 /nfs/dbraw/zinc/90/30/96/570903096.db2.gz ZBTXDBKCCRLDDU-UHFFFAOYSA-N -1 1 378.352 1.085 50 0 GDAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000002129784 570959230 /nfs/dbraw/zinc/95/92/30/570959230.db2.gz DDGWAHPPTDOPLD-RACNMONISA-N -1 1 397.431 1.214 50 0 biogenic GDAAMM CCOC(=O)C1CCN(C(=O)[C@@H](CC)Sc2nc3[nH]cnc3c(=O)[n-]2)CC1 ZINC000033324886 570979212 /nfs/dbraw/zinc/97/92/12/570979212.db2.gz YAJJYDKVPJGRPR-LLVKDONJSA-N -1 1 393.469 1.731 50 0 GDAAMM O=C(NCc1c[nH]nc1-c1ccccc1)c1cnc(Cn2cncn2)[n-]c1=O ZINC000091943965 230972291 /nfs/dbraw/zinc/97/22/91/230972291.db2.gz VNFLUASHLVTTNP-UHFFFAOYSA-N -1 1 376.380 1.142 50 0 GDAAMM CCc1ccc(CN2CCc3c(C(=O)NCCc4nn[n-]n4)csc3C2)nc1 ZINC000426408899 529645075 /nfs/dbraw/zinc/64/50/75/529645075.db2.gz GJKOZAWYHWHIMC-UHFFFAOYSA-N -1 1 397.508 1.749 50 0 GDAAMM Nc1cc(=O)[n-]c(SCc2cc(=O)n3cc(Br)ccc3n2)n1 ZINC000006589786 530542305 /nfs/dbraw/zinc/54/23/05/530542305.db2.gz SDJSKOIPFRZAAB-UHFFFAOYSA-N -1 1 380.227 1.415 50 0 GDAAMM COC(=O)COc1cccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000001125391 212220700 /nfs/dbraw/zinc/22/07/00/212220700.db2.gz HTZPKEVMGUVPDQ-UHFFFAOYSA-N -1 1 378.406 1.998 50 0 GDAAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)n1 ZINC000000833230 212187311 /nfs/dbraw/zinc/18/73/11/212187311.db2.gz IBPVENLZDNUDHD-UHFFFAOYSA-N -1 1 378.410 1.698 50 0 GDAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1 ZINC000000692007 212175175 /nfs/dbraw/zinc/17/51/75/212175175.db2.gz WPUJCWDOPXZBNE-HNNXBMFYSA-N -1 1 396.490 1.945 50 0 GDAAMM CC[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000008584494 221044593 /nfs/dbraw/zinc/04/45/93/221044593.db2.gz GSDBDVQHYYYBRL-RISCZKNCSA-N -1 1 376.438 1.253 50 0 GDAAMM COc1ccc(CCNC(=O)c2c([O-])nc3c(C)cccn3c2=O)cc1OC ZINC000008604711 221045710 /nfs/dbraw/zinc/04/57/10/221045710.db2.gz BCSRLXLDGHXKHE-UHFFFAOYSA-N -1 1 383.404 1.698 50 0 biogenic GDAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000009307820 221077015 /nfs/dbraw/zinc/07/70/15/221077015.db2.gz DZOMVUYEAGQQIM-UHFFFAOYSA-N -1 1 382.467 1.101 50 0 GDAAMM CCS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 ZINC000012508649 221200112 /nfs/dbraw/zinc/20/01/12/221200112.db2.gz FPBSDCKBMYGYFU-UHFFFAOYSA-N -1 1 394.474 1.800 50 0 GDAAMM Cc1nn(-c2nc(C)cc(=O)[n-]2)c(C)c1CCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000016849724 221372612 /nfs/dbraw/zinc/37/26/12/221372612.db2.gz AUIYINRSVGXPJG-UHFFFAOYSA-N -1 1 394.435 1.551 50 0 GDAAMM CC[C@@]1(C(=O)[O-])C[C@H](C(=O)NCCC(=O)[O-])[C@H](c2ccc(OC)cc2)[N@H+]1C ZINC000067966129 222169746 /nfs/dbraw/zinc/16/97/46/222169746.db2.gz JRQLLBKZGLJSQA-QOKNQOGYSA-N -1 1 378.425 1.512 50 0 GDAAMM COCCn1cnnc1CN(C)c1nc2c(c(=O)[n-]1)Cc1ccccc1OC2 ZINC000095506307 222339044 /nfs/dbraw/zinc/33/90/44/222339044.db2.gz IQZTVEUECVVMQD-UHFFFAOYSA-N -1 1 382.424 1.127 50 0 GDAAMM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(-n2nnn(C)c2=O)cc1 ZINC000077100111 222272127 /nfs/dbraw/zinc/27/21/27/222272127.db2.gz JEYMXQNHFWBHCA-UHFFFAOYSA-N -1 1 379.829 1.729 50 0 GDAAMM COCCn1nnn(-c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)c1=O ZINC000077100157 222273201 /nfs/dbraw/zinc/27/32/01/222273201.db2.gz KWBQGWRDSNUASC-UHFFFAOYSA-N -1 1 393.400 1.015 50 0 GDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)NC[C@@H]1Cc2ccccc2O1 ZINC000048374634 570249553 /nfs/dbraw/zinc/24/95/53/570249553.db2.gz GSFFAGNAXUZLKS-HNNXBMFYSA-N -1 1 376.416 1.803 50 0 GDAAMM O=C(c1cc(F)ccc1[O-])N1CCCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000215838976 570292478 /nfs/dbraw/zinc/29/24/78/570292478.db2.gz XOQQBHOEKBKUCU-UHFFFAOYSA-N -1 1 385.461 1.410 50 0 GDAAMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1 ZINC000002997315 570324621 /nfs/dbraw/zinc/32/46/21/570324621.db2.gz DXJUOOVEFBLCTM-UHFFFAOYSA-N -1 1 395.462 1.483 50 0 GDAAMM COc1ccc([N-]S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1OC ZINC000006938479 570712926 /nfs/dbraw/zinc/71/29/26/570712926.db2.gz ADBHGNYEOBFPNG-UHFFFAOYSA-N -1 1 391.405 1.343 50 0 GDAAMM COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1[N-]S(C)(=O)=O ZINC000012544914 570846403 /nfs/dbraw/zinc/84/64/03/570846403.db2.gz OCUHCXCESGBYEQ-UHFFFAOYSA-N -1 1 391.449 1.364 50 0 GDAAMM Cc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)c(C)c(=O)[n-]3)c2C)s1 ZINC000016980876 570921950 /nfs/dbraw/zinc/92/19/50/570921950.db2.gz YTCMNAUHKWDZNH-UHFFFAOYSA-N -1 1 387.469 1.921 50 0 GDAAMM O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091677271 571025264 /nfs/dbraw/zinc/02/52/64/571025264.db2.gz UJCHOJAHGMORNN-UHFFFAOYSA-N -1 1 393.403 1.872 50 0 GDAAMM Cc1cc(CNC(=O)c2cnc(Cn3cncn3)[n-]c2=O)c(C(F)(F)F)o1 ZINC000091914791 571036026 /nfs/dbraw/zinc/03/60/26/571036026.db2.gz ICUNXRZJBWAAKC-UHFFFAOYSA-N -1 1 382.302 1.672 50 0 GDAAMM O=C(c1onc2c1CCCC2)N1CCc2c(=O)[n-]c(-c3ccncc3)nc2C1 ZINC000426547516 231239519 /nfs/dbraw/zinc/23/95/19/231239519.db2.gz CGBLKIHBFVBZAJ-UHFFFAOYSA-N -1 1 377.404 1.897 50 0 GDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000004706399 530536589 /nfs/dbraw/zinc/53/65/89/530536589.db2.gz TYSXEOWCNJFMFT-UHFFFAOYSA-N -1 1 376.843 1.797 50 0 GDAAMM C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(Cl)cc1Cl ZINC000009048389 530550731 /nfs/dbraw/zinc/55/07/31/530550731.db2.gz CHZDGIGNCNBNAA-MRVPVSSYSA-N -1 1 392.264 1.430 50 0 GDAAMM Cn1c(CCNC(=O)c2ccncc2I)n[n-]c1=S ZINC000089741332 530808553 /nfs/dbraw/zinc/80/85/53/530808553.db2.gz QCMGVFQAYHNONI-UHFFFAOYSA-N -1 1 389.222 1.450 50 0 GDAAMM CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000101013546 530823472 /nfs/dbraw/zinc/82/34/72/530823472.db2.gz MSYWZUOJPBKGID-ONGXEEELSA-N -1 1 385.163 1.768 50 0 GDAAMM O=C(Nc1nnn[n-]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000010386617 221102920 /nfs/dbraw/zinc/10/29/20/221102920.db2.gz XBFYNTXSANGBEJ-UHFFFAOYSA-N -1 1 384.849 1.670 50 0 GDAAMM O=C(Nc1nn[n-]n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000010386617 221102921 /nfs/dbraw/zinc/10/29/21/221102921.db2.gz XBFYNTXSANGBEJ-UHFFFAOYSA-N -1 1 384.849 1.670 50 0 GDAAMM Cn1c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2n(C)c(=O)c1=O ZINC000013364378 221266710 /nfs/dbraw/zinc/26/67/10/221266710.db2.gz ZHUMVZARZOANNG-UHFFFAOYSA-N -1 1 379.825 1.691 50 0 GDAAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)O[C@H](C)C(N)=O)cc1 ZINC000013098171 221260020 /nfs/dbraw/zinc/26/00/20/221260020.db2.gz MYGJILQFDSPNAE-LLVKDONJSA-N -1 1 380.397 1.966 50 0 GDAAMM O=C([O-])c1cnc2c(c1)n(CCN1CCCC1)c(=O)n2CCc1ccccn1 ZINC000055282626 222020605 /nfs/dbraw/zinc/02/06/05/222020605.db2.gz HIPPVEJSLAYHLM-UHFFFAOYSA-N -1 1 381.436 1.630 50 0 GDAAMM Cc1ccn(-c2cc(NCC[N-]S(=O)(=O)c3cc(F)ccc3F)ncn2)n1 ZINC000072115471 222207880 /nfs/dbraw/zinc/20/78/80/222207880.db2.gz SVYZLQINKVCLJE-UHFFFAOYSA-N -1 1 394.407 1.639 50 0 GDAAMM C[C@@H](CCC(=O)N1CCCn2nc(CCC(=O)[O-])cc2C1)N1CCOCC1 ZINC000072447820 222262338 /nfs/dbraw/zinc/26/23/38/222262338.db2.gz TYUOHNNOSXQCOH-HNNXBMFYSA-N -1 1 378.473 1.134 50 0 GDAAMM Cc1nc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)sc1C ZINC000048234869 570221371 /nfs/dbraw/zinc/22/13/71/570221371.db2.gz GZJZHMDUEMADRR-UHFFFAOYSA-N -1 1 377.470 1.560 50 0 GDAAMM CN(Cc1ccc2c(c1)CN(C)C2)C(=O)CC[C@@]1(CCC(=O)[O-])CCC(=O)N1 ZINC000219167298 570348641 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