smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 ZINC000001129615 194038223 /nfs/dbraw/zinc/03/82/23/194038223.db2.gz OXYVLHKRAUWZLM-QNGOZBTKSA-N 0 0 451.548 3.443 50 10 JGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1C1CCCC1 ZINC000001295062 194081774 /nfs/dbraw/zinc/08/17/74/194081774.db2.gz HCJSFCOSLFZCEM-SSZFMOIBSA-N 0 0 458.634 3.392 50 10 JGCARN Cc1nnc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)s1 ZINC000001766985 194135329 /nfs/dbraw/zinc/13/53/29/194135329.db2.gz FDMVHCMSMLEZDG-WDZFZDKYSA-N 0 0 455.384 3.449 50 10 JGCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000002978009 194191854 /nfs/dbraw/zinc/19/18/54/194191854.db2.gz ZENFNLVULORGCQ-UHFFFAOYSA-N 0 0 460.939 3.338 50 10 JGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000002993830 194197627 /nfs/dbraw/zinc/19/76/27/194197627.db2.gz UBQXFZLXRFZKJH-UHFFFAOYSA-N 0 0 460.939 3.419 50 10 JGCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000003767751 194360380 /nfs/dbraw/zinc/36/03/80/194360380.db2.gz ROJAQCMVNCQIQK-UNOMPAQXSA-N 0 0 464.522 3.144 50 10 JGCARN Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000009161327 194576720 /nfs/dbraw/zinc/57/67/20/194576720.db2.gz AILWXIMIXIZXFG-LMEPTBFJSA-N 0 0 490.589 3.271 50 10 JGCARN CCN(CC)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009280917 194654129 /nfs/dbraw/zinc/65/41/29/194654129.db2.gz CBNKLVNDUKDSAD-NRFANRHFSA-N 0 0 468.575 3.469 50 10 JGCARN CCN(CC)c1ccc(CN(C)C(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)cc1 ZINC000009313724 194686140 /nfs/dbraw/zinc/68/61/40/194686140.db2.gz XOLLVIVZHSWPIF-JOCHJYFZSA-N 0 0 456.612 3.255 50 10 JGCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000009781994 194960849 /nfs/dbraw/zinc/96/08/49/194960849.db2.gz OUTQIQQPGHOMPZ-DEDYPNTBSA-N 0 0 483.634 3.194 50 10 JGCARN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020623029 195190664 /nfs/dbraw/zinc/19/06/64/195190664.db2.gz HPVCXTXHVPITLV-CLCOLTQESA-N 0 0 460.578 3.083 50 10 JGCARN COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020649624 195195651 /nfs/dbraw/zinc/19/56/51/195195651.db2.gz BRVLPZVTDIJKEM-ULJHMMPZSA-N 0 0 476.577 3.049 50 10 JGCARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)N3CCOCC3)ccc21 ZINC000021887167 195325010 /nfs/dbraw/zinc/32/50/10/195325010.db2.gz OIXJVASDYZWKJZ-JOCHJYFZSA-N 0 0 490.526 3.216 50 10 JGCARN CC(C)NS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1 ZINC000058113638 195365005 /nfs/dbraw/zinc/36/50/05/195365005.db2.gz KHVRCLPGQYOXMS-JOCHJYFZSA-N 0 0 459.612 3.261 50 10 JGCARN CCCCCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033350062 520177151 /nfs/dbraw/zinc/17/71/51/520177151.db2.gz DGJVGSFKAHVSDD-NBVRZTHBSA-N 0 0 499.662 3.096 50 10 JGCARN CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc(OCC)c1OCC ZINC000023471484 520670227 /nfs/dbraw/zinc/67/02/27/520670227.db2.gz WTFSABQRHIEVTN-UHFFFAOYSA-N 0 0 486.565 3.397 50 10 JGCARN CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)cc1 ZINC000013574278 520830996 /nfs/dbraw/zinc/83/09/96/520830996.db2.gz ZGAJTIGIGWBWOY-JMCWYTMQSA-N 0 0 471.564 3.114 50 10 JGCARN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000016700078 520885545 /nfs/dbraw/zinc/88/55/45/520885545.db2.gz UXNMUZTUUUKWAU-PHJXOXRPSA-N 0 0 467.616 3.316 50 10 JGCARN CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008612302 520889364 /nfs/dbraw/zinc/88/93/64/520889364.db2.gz KAGLUGXDQRXMAI-HXUWFJFHSA-N 0 0 468.575 3.469 50 10 JGCARN CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)CC1 ZINC000008714020 520944156 /nfs/dbraw/zinc/94/41/56/520944156.db2.gz ABZQLYXZYWQTLP-SDXDJHTJSA-N 0 0 461.609 3.277 50 10 JGCARN CC1CCN(C(=O)C2=CN(c3ccc(C(N)=O)cc3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000033283213 520974061 /nfs/dbraw/zinc/97/40/61/520974061.db2.gz CIFYXRPBFPVSRN-UHFFFAOYSA-N 0 0 459.955 3.464 50 10 JGCARN CCN1C(=O)C(=CNCCCCCc2nc(-c3ccc(C)cc3)no2)C(=O)N(CC)C1=S ZINC000025561741 521516845 /nfs/dbraw/zinc/51/68/45/521516845.db2.gz CQBDVRQAAYKYBI-UHFFFAOYSA-N 0 0 455.584 3.227 50 10 JGCARN CCOC(=O)c1cccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000065096339 521534516 /nfs/dbraw/zinc/53/45/16/521534516.db2.gz YDFKZLXCMHIPEJ-UHFFFAOYSA-N 0 0 476.938 3.142 50 10 JGCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000016737443 521705632 /nfs/dbraw/zinc/70/56/32/521705632.db2.gz LUMVWZCTQOSSRX-VKAVYKQESA-N 0 0 458.609 3.231 50 10 JGCARN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCC1)CN(Cc1ccccc1O)CC2 ZINC000014973568 521789765 /nfs/dbraw/zinc/78/97/65/521789765.db2.gz SQDNSNDSZCDDOG-UHFFFAOYSA-N 0 0 464.609 3.363 50 10 JGCARN CN(C)c1ccc(/C=C/CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)cc1 ZINC000014733417 522127628 /nfs/dbraw/zinc/12/76/28/522127628.db2.gz SGWFXSWBAQBWIM-BAJJQUEBSA-N 0 0 478.637 3.317 50 10 JGCARN CN(C)c1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000021786291 522163071 /nfs/dbraw/zinc/16/30/71/522163071.db2.gz OUOKOHFWFGEUAZ-FQEVSTJZSA-N 0 0 497.573 3.008 50 10 JGCARN CN(C)c1ccc(CNC(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)cc1 ZINC000033068613 522190855 /nfs/dbraw/zinc/19/08/55/522190855.db2.gz RGYBJGJOTDZEGF-UHFFFAOYSA-N 0 0 476.964 3.247 50 10 JGCARN CC[C@@H](CO)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000016805875 522575627 /nfs/dbraw/zinc/57/56/27/522575627.db2.gz UEZHNAFEJAVGJM-FJSNCCPHSA-N 0 0 480.615 3.321 50 10 JGCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000012447825 522629674 /nfs/dbraw/zinc/62/96/74/522629674.db2.gz ROJAQCMVNCQIQK-XDHOZWIPSA-N 0 0 464.522 3.144 50 10 JGCARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000002070334 522874858 /nfs/dbraw/zinc/87/48/58/522874858.db2.gz OOGWFYZIHAHLCZ-FNGUVFISSA-N 0 0 467.978 3.128 50 10 JGCARN COC(=O)C1=CN(C2CC2)c2cc(N3CCN(c4ccc(C(C)=O)cc4)CC3)c(F)cc2S1(=O)=O ZINC000033140740 522897864 /nfs/dbraw/zinc/89/78/64/522897864.db2.gz BPBDSUKRXAGSNE-UHFFFAOYSA-N 0 0 499.564 3.125 50 10 JGCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023936886 523266239 /nfs/dbraw/zinc/26/62/39/523266239.db2.gz NXFHTCWIFFHTRQ-NDEPHWFRSA-N 0 0 486.572 3.102 50 10 JGCARN Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000016685160 524194514 /nfs/dbraw/zinc/19/45/14/524194514.db2.gz JKSWUEANBLOSAU-HSZRJFAPSA-N 0 0 480.586 3.467 50 10 JGCARN COc1ccc(N2CCN(C(=O)CSc3nc4cc(C)[nH]c4c(=O)n3CC(C)C)CC2)cc1 ZINC000067237829 524412422 /nfs/dbraw/zinc/41/24/22/524412422.db2.gz PFOQBPSSNSEDCJ-UHFFFAOYSA-N 0 0 469.611 3.139 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc43)CC2)cc1 ZINC000034856931 524420362 /nfs/dbraw/zinc/42/03/62/524420362.db2.gz SLLPCAZFAJTYNA-UHFFFAOYSA-N 0 0 454.530 3.416 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3cn4c5c(cc(Br)cc5c3=O)CC4)CC2)cc1 ZINC000033089009 524421954 /nfs/dbraw/zinc/42/19/54/524421954.db2.gz MIHJVGKLJCKGSS-UHFFFAOYSA-N 0 0 468.351 3.291 50 10 JGCARN COc1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)cc1 ZINC000033301980 524438847 /nfs/dbraw/zinc/43/88/47/524438847.db2.gz WNFJYTIPDIWSBJ-UHFFFAOYSA-N 0 0 467.595 3.350 50 10 JGCARN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000006184076 525048604 /nfs/dbraw/zinc/04/86/04/525048604.db2.gz WSOHBUZJWMQPOZ-GZTJUZNOSA-N 0 0 457.328 3.355 50 10 JGCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C2=N)S1 ZINC000020207936 525099373 /nfs/dbraw/zinc/09/93/73/525099373.db2.gz SAKBQYQSQAGIKV-ZJFZOOHOSA-N 0 0 488.934 3.180 50 10 JGCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1OC ZINC000018266876 525268791 /nfs/dbraw/zinc/26/87/91/525268791.db2.gz SAYDYYCTSDEPKJ-VJBWXMMDSA-N 0 0 483.476 3.399 50 10 JGCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000016667173 525269544 /nfs/dbraw/zinc/26/95/44/525269544.db2.gz WCPFLZCOOBMPCS-FKBYEOEOSA-N 0 0 453.450 3.390 50 10 JGCARN Cc1ccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000013572529 525711869 /nfs/dbraw/zinc/71/18/69/525711869.db2.gz FDSOJRUZIBIRLY-HSZRJFAPSA-N 0 0 461.518 3.280 50 10 JGCARN Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc(Br)cc1 ZINC000008706828 526209653 /nfs/dbraw/zinc/20/96/53/526209653.db2.gz QQIUWSAWRJPRSH-UHFFFAOYSA-N 0 0 497.411 3.254 50 10 JGCARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000001167701 526253373 /nfs/dbraw/zinc/25/33/73/526253373.db2.gz HFLNLBLYOCLRPH-AQTBWJFISA-N 0 0 470.620 3.373 50 10 JGCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000024989092 527017942 /nfs/dbraw/zinc/01/79/42/527017942.db2.gz JJGHJISFQVYLTM-UHFFFAOYSA-N 0 0 467.570 3.101 50 10 JGCARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000016134413 527199262 /nfs/dbraw/zinc/19/92/62/527199262.db2.gz RXRFKJWFIWCJJJ-UHFFFAOYSA-N 0 0 476.503 3.188 50 10 JGCARN O=C(c1cc2ccccc2oc1=O)N1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 ZINC000000943773 553878108 /nfs/dbraw/zinc/87/81/08/553878108.db2.gz HIOLNKHUNNABRT-AQTBWJFISA-N 0 0 451.529 3.283 50 10 JGCARN Cc1ccccc1N1C(=O)[N-]C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)C1=O ZINC000002209306 554094047 /nfs/dbraw/zinc/09/40/47/554094047.db2.gz SXUMTPRRAHSENO-PHJXOXRPSA-N 0 0 474.517 3.096 50 10 JGCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1C1CCCCC1 ZINC000002319130 554146658 /nfs/dbraw/zinc/14/66/58/554146658.db2.gz LLYVXGLQGDELNK-SAPNQHFASA-N 0 0 456.593 3.065 50 10 JGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC(=S)N1Cc1ccco1 ZINC000002345902 554158965 /nfs/dbraw/zinc/15/89/65/554158965.db2.gz YKVDGZLMWHCICL-VBKFSLOCSA-N 0 0 470.601 3.242 50 10 JGCARN CCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002396596 554183137 /nfs/dbraw/zinc/18/31/37/554183137.db2.gz VYYDCDJOMBDWJO-KMTKGMGQSA-N 0 0 466.588 3.370 50 10 JGCARN CCOc1cc(C=C2C(=O)N(CC)C(=O)N(CC)C2=O)cc(I)c1OCC ZINC000002772900 554337803 /nfs/dbraw/zinc/33/78/03/554337803.db2.gz TXFOZHUPUSTOCA-UHFFFAOYSA-N 0 0 486.306 3.303 50 10 JGCARN COCCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)NC1=S ZINC000006288637 554527424 /nfs/dbraw/zinc/52/74/24/554527424.db2.gz NBRHHIJPKBJAOM-RCCKNPSSSA-N 0 0 479.558 3.002 50 10 JGCARN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3OC(C)(C)C ZINC000008445522 554594814 /nfs/dbraw/zinc/59/48/14/554594814.db2.gz DRLBNQUCORYKEW-BZQUYTCOSA-N 0 0 454.475 3.004 50 10 JGCARN CCOc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000008495340 554600667 /nfs/dbraw/zinc/60/06/67/554600667.db2.gz INOBZBKKKVFPSL-GESHDMKESA-N 0 0 484.559 3.400 50 10 JGCARN CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccc(N2CCOCC2)cc1 ZINC000008747583 554650597 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/nfs/dbraw/zinc/23/82/39/555238239.db2.gz AFRZXKGMDJOHPK-UHFFFAOYSA-N 0 0 469.563 3.448 50 10 JGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000009469940 555253492 /nfs/dbraw/zinc/25/34/92/555253492.db2.gz NHRKVTNKYKQZIJ-HXUWFJFHSA-N 0 0 480.030 3.478 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3nn(-c4cccc(OC)c4)c(=O)c4ccccc43)CC2)cc1 ZINC000009505600 555290047 /nfs/dbraw/zinc/29/00/47/555290047.db2.gz NSMMGHSVNFNORL-UHFFFAOYSA-N 0 0 470.529 3.365 50 10 JGCARN C[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009506737 555290155 /nfs/dbraw/zinc/29/01/55/555290155.db2.gz RHFFHLRBCSYPJE-CQSZACIVSA-N 0 0 492.509 3.018 50 10 JGCARN C=C1C(N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)=NS(=O)(=O)C1c1ccc(F)cc1 ZINC000009642254 555354356 /nfs/dbraw/zinc/35/43/56/555354356.db2.gz SNTPSVYRXWOBKX-UHFFFAOYSA-N 0 0 484.597 3.393 50 10 JGCARN COc1ccc(N2CCN(CC(=O)Nc3cc(C)c4c(=O)oc5ccccc5c4n3)CC2)cc1 ZINC000009561610 555360242 /nfs/dbraw/zinc/36/02/42/555360242.db2.gz 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50 10 JGCARN CCOc1cc(/C=C2/C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000038204629 569800976 /nfs/dbraw/zinc/80/09/76/569800976.db2.gz INOBZBKKKVFPSL-GJXXPDGXSA-N 0 0 484.559 3.400 50 10 JGCARN COc1ccc(N2CCN(c3ncc4c(ccn(Cc5ccccc5OC)c4=O)n3)CC2)cc1 ZINC000039383827 569809649 /nfs/dbraw/zinc/80/96/49/569809649.db2.gz OMSAXRVFUPQIJK-UHFFFAOYSA-N 0 0 457.534 3.184 50 10 JGCARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C2CCCC2)C1=O ZINC000102909491 569826649 /nfs/dbraw/zinc/82/66/49/569826649.db2.gz NLCNGTPQVSWNSO-SWEABUAFSA-N 0 0 458.609 3.330 50 10 JGCARN COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000103438049 569835047 /nfs/dbraw/zinc/83/50/47/569835047.db2.gz FUVJMENAGDQODA-RJGXRXQPSA-N 0 0 483.476 3.399 50 10 JGCARN CCOc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1O ZINC000248202790 570076076 /nfs/dbraw/zinc/07/60/76/570076076.db2.gz XJQBNYCQHNKFHD-YRKFHGTDSA-N 0 0 482.533 3.119 50 10 JGCARN C[C@H]1CCCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1 ZINC000252429503 570080411 /nfs/dbraw/zinc/08/04/11/570080411.db2.gz WYWFLJVRAQFHEZ-XZGFPNQCSA-N 0 0 470.620 3.311 50 10 JGCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252672345 570092890 /nfs/dbraw/zinc/09/28/90/570092890.db2.gz PYMBJAJLSSHUPW-QFIPXVFZSA-N 0 0 465.550 3.003 50 10 JGCARN COc1ccc(N2CCN(C(=O)C3CCN(c4nccn5nc6c(c45)CCCC6)CC3)CC2)cc1 ZINC000263616053 570172852 /nfs/dbraw/zinc/17/28/52/570172852.db2.gz GSLIDUXGXMDWKC-UHFFFAOYSA-N 0 0 474.609 3.182 50 10 JGCARN O=C(COc1ccc(NC2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1)N1CCOCC1 ZINC000001059224 194012031 /nfs/dbraw/zinc/01/20/31/194012031.db2.gz DYKFKSCMKBIILQ-UHFFFAOYSA-N 0 0 456.498 3.311 50 10 JGCARN O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccccc1 ZINC000001116517 194030351 /nfs/dbraw/zinc/03/03/51/194030351.db2.gz XCWVVSBVAYOONO-UHFFFAOYSA-N 0 0 460.309 3.221 50 10 JGCARN Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 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CN(C)c1ccc(CNC(=O)C2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)cc1 ZINC000033258907 522184812 /nfs/dbraw/zinc/18/48/12/522184812.db2.gz GSTIIEJAEYBQLI-UHFFFAOYSA-N 0 0 496.615 3.439 50 10 JGCARN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000012414328 522432602 /nfs/dbraw/zinc/43/26/02/522432602.db2.gz PIJONNANFKMCGI-UHFFFAOYSA-N 0 0 464.540 3.347 50 10 JGCARN CNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)cc2)C1=O ZINC000033342566 522688101 /nfs/dbraw/zinc/68/81/01/522688101.db2.gz LHYIHLDEMZENFN-QGOAFFKASA-N 0 0 466.588 3.497 50 10 JGCARN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000006232874 522867789 /nfs/dbraw/zinc/86/77/89/522867789.db2.gz HAHRBZRIYDLWMY-QPHMKDBKSA-N 0 0 494.519 3.377 50 10 JGCARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000004509070 522874194 /nfs/dbraw/zinc/87/41/94/522874194.db2.gz OOGWFYZIHAHLCZ-UBXANZILSA-N 0 0 467.978 3.128 50 10 JGCARN CCn1c(=O)/c(=C2\N(C)c3ccccc3C2(C)C)s/c1=C1\C(C)=NN(c2ccccc2)C1=O ZINC000030731252 523090812 /nfs/dbraw/zinc/09/08/12/523090812.db2.gz PQYLBVYMZLBINI-YNKBYUABSA-N 0 0 458.587 3.039 50 10 JGCARN CCn1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c2ccccc21 ZINC000008777623 523307990 /nfs/dbraw/zinc/30/79/90/523307990.db2.gz BAFWNUYYBMKKHY-STZFKDTASA-N 0 0 451.548 3.199 50 10 JGCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(C)C2CCCCC2)SC1=S ZINC000016699772 523785923 /nfs/dbraw/zinc/78/59/23/523785923.db2.gz WJHQJMREBWCGTF-VKAVYKQESA-N 0 0 458.609 3.311 50 10 JGCARN COc1ccc(CCNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1OC ZINC000012371310 523970716 /nfs/dbraw/zinc/97/07/16/523970716.db2.gz FOSTWFJBUNCUPQ-UHFFFAOYSA-N 0 0 460.442 3.360 50 10 biogenic JGCARN COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)c(O)c1 ZINC000014996880 524042941 /nfs/dbraw/zinc/04/29/41/524042941.db2.gz RSHFBGALNFZUQY-CTNGQTDRSA-N 0 0 472.542 3.283 50 10 JGCARN COc1ccc(CNC(=O)CSc2nccnc2N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000033292960 524053670 /nfs/dbraw/zinc/05/36/70/524053670.db2.gz RQVNGAZWSGEGQB-UHFFFAOYSA-N 0 0 479.606 3.229 50 10 JGCARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1C ZINC000020206394 524191684 /nfs/dbraw/zinc/19/16/84/524191684.db2.gz VHJQPQODGFZRBF-ROQGJMCKSA-N 0 0 491.982 3.377 50 10 JGCARN Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(N(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1 ZINC000021658733 524341998 /nfs/dbraw/zinc/34/19/98/524341998.db2.gz REMZGJMNSCQUMI-HXUWFJFHSA-N 0 0 468.575 3.305 50 10 JGCARN COc1ccc(N2CCN(C(=O)COc3ncnc4c3cnn4-c3cc(C)cc(C)c3)CC2)cc1 ZINC000008965802 524412022 /nfs/dbraw/zinc/41/20/22/524412022.db2.gz DAHSLGNRDODPMS-UHFFFAOYSA-N 0 0 472.549 3.169 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCC(C)CC4)c3C)CC2)cc1 ZINC000035480397 524416465 /nfs/dbraw/zinc/41/64/65/524416465.db2.gz ZZDSIXPVHNAWGU-UHFFFAOYSA-N 0 0 474.627 3.023 50 10 JGCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)cc1 ZINC000008604999 524416664 /nfs/dbraw/zinc/41/66/64/524416664.db2.gz XZPIMFMCUYEMHR-GOSISDBHSA-N 0 0 466.607 3.449 50 10 JGCARN COc1ccc(N2CCN(S(=O)(=O)c3c[nH]c(-c4nnc(-c5ccccc5)o4)c3)CC2)cc1 ZINC000046914342 524430085 /nfs/dbraw/zinc/43/00/85/524430085.db2.gz CELVCPQWYSVOHW-UHFFFAOYSA-N 0 0 465.535 3.251 50 10 JGCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)CC2)cc1 ZINC000021871115 524432820 /nfs/dbraw/zinc/43/28/20/524432820.db2.gz FGLVBHXEWUMRSA-GOSISDBHSA-N 0 0 469.607 3.284 50 10 JGCARN COc1ccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)OC(C)(C)OC4=O)[C@H]3C2)cc1 ZINC000008773658 524439235 /nfs/dbraw/zinc/43/92/35/524439235.db2.gz AVBDJXUBMUCWAQ-HXUWFJFHSA-N 0 0 456.926 3.422 50 10 JGCARN COc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2NCc2ccc(N(C)C)cc2)cc1 ZINC000008614978 525096393 /nfs/dbraw/zinc/09/63/93/525096393.db2.gz YOWIFFNLUAWVGF-UHFFFAOYSA-N 0 0 453.524 3.462 50 10 JGCARN Cc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c(C)c1 ZINC000020207732 525424825 /nfs/dbraw/zinc/42/48/25/525424825.db2.gz GVKAGHLFQBMFHL-HORDIMCOSA-N 0 0 498.586 3.383 50 10 JGCARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000020356680 526089518 /nfs/dbraw/zinc/08/95/18/526089518.db2.gz ZHQVASWWKKWZPX-ZQMBLQFGSA-N 0 0 452.515 3.142 50 10 JGCARN O=C(c1cc2ccccc2c(C[NH+]2CCN(Cc3cccs3)CC2)c1[O-])N1CCOCC1 ZINC000022806269 526640043 /nfs/dbraw/zinc/64/00/43/526640043.db2.gz NPRZIGDGYKJZSS-UHFFFAOYSA-N 0 0 451.592 3.397 50 10 JGCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccccc1F ZINC000000658041 553737415 /nfs/dbraw/zinc/73/74/15/553737415.db2.gz RSXWPXCPCYBZIG-UHFFFAOYSA-N 0 0 479.327 3.480 50 10 JGCARN O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cccc(O)c4)S3)CC2)S/C1=C\c1cccc(O)c1 ZINC000002071289 554022127 /nfs/dbraw/zinc/02/21/27/554022127.db2.gz ZBURBIJDFRCTQV-AXPXABNXSA-N 0 0 492.582 3.356 50 10 JGCARN CCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S 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C=C1C(N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009642217 194847395 /nfs/dbraw/zinc/84/73/95/194847395.db2.gz JCJCUZPGZOUTPA-UHFFFAOYSA-N 0 0 496.633 3.263 50 10 JGCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009739049 194932612 /nfs/dbraw/zinc/93/26/12/194932612.db2.gz SANYDBREUZBOHW-SANMLTNESA-N 0 0 489.484 3.201 50 10 JGCARN O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009788577 194963532 /nfs/dbraw/zinc/96/35/32/194963532.db2.gz ZKLMIDAGIJGMMW-UHFFFAOYSA-N 0 0 499.447 3.254 50 10 JGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCO)SC(=S)N1CCCc1ccccc1 ZINC000009909352 195020276 /nfs/dbraw/zinc/02/02/76/195020276.db2.gz WBDKMRPRLDOAJP-MNDPQUGUSA-N 0 0 480.615 3.323 50 10 JGCARN Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000012609121 195053332 /nfs/dbraw/zinc/05/33/32/195053332.db2.gz GLEWUINZFCMJQF-UHFFFAOYSA-N 0 0 471.554 3.371 50 10 JGCARN CN(C)c1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000020745923 195215087 /nfs/dbraw/zinc/21/50/87/195215087.db2.gz IDJJTYDDAUBUQS-NRFANRHFSA-N 0 0 472.632 3.401 50 10 JGCARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc5c(c3)OCCO5)C4)CC2)cc1 ZINC000021039499 195270252 /nfs/dbraw/zinc/27/02/52/195270252.db2.gz AXVCEJBZPQRZNZ-UHFFFAOYSA-N 0 0 473.577 3.141 50 10 JGCARN O=C(COC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000021416237 195300963 /nfs/dbraw/zinc/30/09/63/195300963.db2.gz XRAYRGACUOJNDO-UHFFFAOYSA-N 0 0 457.438 3.419 50 10 JGCARN CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3sc4nc(C)cc(C)c4c3N)CC2)c(F)c1 ZINC000022977406 518347299 /nfs/dbraw/zinc/34/72/99/518347299.db2.gz JBFZVNLHPKISIW-UHFFFAOYSA-N 0 0 484.553 3.343 50 10 JGCARN CCN(C(=O)[C@H](C)OC(=O)c1cc(C)n(-c2cc(Cl)ccc2OC)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000012517328 520042324 /nfs/dbraw/zinc/04/23/24/520042324.db2.gz ZXWKIODDRDWUDA-WMZOPIPTSA-N 0 0 497.013 3.337 50 10 JGCARN 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CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)C2=N)S1 ZINC000020208262 521629412 /nfs/dbraw/zinc/62/94/12/521629412.db2.gz CHQLGIUGBNGVHP-ACUDIFQKSA-N 0 0 454.533 3.277 50 10 JGCARN COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1 ZINC000016156206 521938064 /nfs/dbraw/zinc/93/80/64/521938064.db2.gz YJXIFSJMQBGVTC-GXDHUFHOSA-N 0 0 462.578 3.253 50 10 JGCARN COC(=O)C1=CN(C2CC2)c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2S1(=O)=O ZINC000033140738 522898179 /nfs/dbraw/zinc/89/81/79/522898179.db2.gz JVZATWCWBRKTNC-UHFFFAOYSA-N 0 0 475.517 3.062 50 10 JGCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)c2oc1=O ZINC000095477153 523363778 /nfs/dbraw/zinc/36/37/78/523363778.db2.gz IQUXWFDLSOWDGW-UHFFFAOYSA-N 0 0 456.926 3.498 50 10 JGCARN CN1CCCc2cc([C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000022735490 523864898 /nfs/dbraw/zinc/86/48/98/523864898.db2.gz HLPYDWDSVBCLKU-JOCHJYFZSA-N 0 0 450.004 3.074 50 10 JGCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)cc1 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ZINC000008739403 554641231 /nfs/dbraw/zinc/64/12/31/554641231.db2.gz DUKPTQFMAOYEBT-UHFFFAOYSA-N 0 0 451.289 3.453 50 10 JGCARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008809472 554688225 /nfs/dbraw/zinc/68/82/25/554688225.db2.gz MEEHRTVMIGIUEV-WNAFVSSOSA-N 0 0 459.571 3.139 50 10 JGCARN CN(C)c1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008846079 554744392 /nfs/dbraw/zinc/74/43/92/554744392.db2.gz TVIRSDTXTGXBQJ-SFHVURJKSA-N 0 0 474.966 3.342 50 10 JGCARN COc1ccc(N2CCN(C3=N[C@@H](c4ccc(Cl)cc4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000008993662 554853910 /nfs/dbraw/zinc/85/39/10/554853910.db2.gz AXPFDQTWMINAEL-JOCHJYFZSA-N 0 0 464.957 3.364 50 10 JGCARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000009045759 554870205 /nfs/dbraw/zinc/87/02/05/554870205.db2.gz NLGZOOBUFDHTLV-SSZFMOIBSA-N 0 0 468.000 3.232 50 10 JGCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009058206 554877395 /nfs/dbraw/zinc/87/73/95/554877395.db2.gz VNWPDLJJIGPLOQ-UHFFFAOYSA-N 0 0 453.520 3.478 50 10 JGCARN CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000009086475 554888760 /nfs/dbraw/zinc/88/87/60/554888760.db2.gz CILIVUWISNZTGW-HSZRJFAPSA-N 0 0 465.550 3.106 50 10 biogenic JGCARN COc1ccc(N2CCN(c3ccnc(N4CCN(c5ccc(OC)cc5)CC4)n3)CC2)cc1 ZINC000009127245 554922094 /nfs/dbraw/zinc/92/20/94/554922094.db2.gz WWAUCXLFUWYTDC-UHFFFAOYSA-N 0 0 460.582 3.147 50 10 JGCARN CCCn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)c21 ZINC000009153402 554942935 /nfs/dbraw/zinc/94/29/35/554942935.db2.gz NTXUDKCDPULNOS-UHFFFAOYSA-N 0 0 459.550 3.119 50 10 JGCARN N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009209894 554979028 /nfs/dbraw/zinc/97/90/28/554979028.db2.gz KIRXMUFVNYRVOK-IEIWSAMDSA-N 0 0 450.318 3.064 50 10 JGCARN Cc1cc(C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009220357 554989617 /nfs/dbraw/zinc/98/96/17/554989617.db2.gz 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JGCARN O=C(CSc1nc2ccccc2c2nc3ccccc3n21)NCCN1C(=O)CSC1=S ZINC000009507783 555292863 /nfs/dbraw/zinc/29/28/63/555292863.db2.gz DSSUBSVTNPNEMF-UHFFFAOYSA-N 0 0 467.601 3.104 50 10 JGCARN CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)N2CCc3ccccc32)cc1 ZINC000009529648 555324187 /nfs/dbraw/zinc/32/41/87/555324187.db2.gz DWCWPEOOJVBPTI-VWLOTQADSA-N 0 0 468.557 3.269 50 10 JGCARN CN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009642255 555354376 /nfs/dbraw/zinc/35/43/76/555354376.db2.gz SSPAGYLQXGWJSA-UHFFFAOYSA-N 0 0 497.555 3.346 50 10 JGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000013424032 555397860 /nfs/dbraw/zinc/39/78/60/555397860.db2.gz WWKMLQYDPQNIEK-DTUWNFAKSA-N 0 0 472.636 3.474 50 10 JGCARN C[C@@H]1CCC[C@H](NC(=O)NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)[C@@H]1C ZINC000009703746 555428594 /nfs/dbraw/zinc/42/85/94/555428594.db2.gz ZFDKEHUJQWYXOG-SXGZJXTBSA-N 0 0 462.502 3.269 50 10 JGCARN CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009704272 555429589 /nfs/dbraw/zinc/42/95/89/555429589.db2.gz XSQTUVILNZDIJC-UHFFFAOYSA-N 0 0 457.438 3.434 50 10 JGCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCCCC3)CC2)cc1 ZINC000009611880 555444111 /nfs/dbraw/zinc/44/41/11/555444111.db2.gz UXPIKNOXRUWTBN-CVDCTZTESA-N 0 0 470.639 3.137 50 10 JGCARN COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O ZINC000019848605 555510228 /nfs/dbraw/zinc/51/02/28/555510228.db2.gz BUGSYAXXPKZOBC-YDLHNXBPSA-N 0 0 472.925 3.374 50 10 JGCARN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1O)[NH2+][C@@]2(CC(C)C)C(=O)[O-] ZINC000019848864 555510572 /nfs/dbraw/zinc/51/05/72/555510572.db2.gz GSEQTUNUCZMITJ-NWZZKEMCSA-N 0 0 467.360 3.070 50 10 JGCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000019860877 555519766 /nfs/dbraw/zinc/51/97/66/555519766.db2.gz UMEKTYWPQGXQFK-FQEVSTJZSA-N 0 0 492.041 3.239 50 10 JGCARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C(/C)NN2CCN(C)CC2)cc1 ZINC000013625027 555538989 /nfs/dbraw/zinc/53/89/89/555538989.db2.gz BDXXSVMDWSPEAN-PGMHBOJBSA-N 0 0 462.579 3.082 50 10 JGCARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 ZINC000009847435 555548798 /nfs/dbraw/zinc/54/87/98/555548798.db2.gz WHPGSTWWJUYPJE-AREMUKBSSA-N 0 0 475.501 3.481 50 10 JGCARN COCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000013645044 555550259 /nfs/dbraw/zinc/55/02/59/555550259.db2.gz OUGQPSJGAFKNAQ-GKWWPLGASA-N 0 0 472.636 3.415 50 10 JGCARN O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21 ZINC000009851618 555554626 /nfs/dbraw/zinc/55/46/26/555554626.db2.gz IHWITLYVPLXXQV-UKTHLTGXSA-N 0 0 480.390 3.304 50 10 JGCARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=C(C)NCCN2CCOCC2)cc1 ZINC000019943959 555562305 /nfs/dbraw/zinc/56/23/05/555562305.db2.gz DHWHSTWBXDTXJT-XLNRJJMWSA-N 0 0 477.590 3.252 50 10 JGCARN CCOc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C)C3=O)C2=O)cc1 ZINC000013800866 555621429 /nfs/dbraw/zinc/62/14/29/555621429.db2.gz GWDSNCOUNVOCNG-HNENSFHCSA-N 0 0 453.545 3.272 50 10 JGCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c1 ZINC000020205632 555696780 /nfs/dbraw/zinc/69/67/80/555696780.db2.gz FDYLHQVHUGMDDA-JJEZRMFNSA-N 0 0 484.559 3.074 50 10 JGCARN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1c(C)cccc1C ZINC000020206149 555696992 /nfs/dbraw/zinc/69/69/92/555696992.db2.gz RQMPTDYOVXRBDO-OXMFYWCOSA-N 0 0 455.565 3.332 50 10 JGCARN CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000020207634 555699242 /nfs/dbraw/zinc/69/92/42/555699242.db2.gz UNZPKVUIMPIHKI-GESHDMKESA-N 0 0 484.559 3.286 50 10 JGCARN CCc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c1C ZINC000020208106 555700140 /nfs/dbraw/zinc/70/01/40/555700140.db2.gz VFQGEVLGVOKPOX-JUVBEIPNSA-N 0 0 455.565 3.278 50 10 JGCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4OC)c3C)C2=N)S1 ZINC000020208464 555700756 /nfs/dbraw/zinc/70/07/56/555700756.db2.gz DQLLTUCMPSHWBZ-AZAZKDLZSA-N 0 0 471.564 3.114 50 10 JGCARN Cc1cc(C)n(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 ZINC000010383365 555702483 /nfs/dbraw/zinc/70/24/83/555702483.db2.gz GICQYUFBDGJJIW-UHFFFAOYSA-N 0 0 465.531 3.016 50 10 JGCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccco3)CC2)cc1 ZINC000020289393 555760561 /nfs/dbraw/zinc/76/05/61/555760561.db2.gz QAXOVMMDPXUGKF-JPYJTQIMSA-N 0 0 482.606 3.034 50 10 JGCARN COc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000020356626 555786697 /nfs/dbraw/zinc/78/66/97/555786697.db2.gz DCRABJWBLVHODN-MRKXPFMVSA-N 0 0 477.546 3.183 50 10 JGCARN Cc1ccccc1COc1ccc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)cc1 ZINC000020356639 555786823 /nfs/dbraw/zinc/78/68/23/555786823.db2.gz VSYDYIBZFCGDCY-BJRGRWSZSA-N 0 0 461.547 3.483 50 10 JGCARN COCc1c(C(=O)NCc2ccc3c(c2)CCCN3C)cnn1-c1nccc(-c2ccco2)n1 ZINC000011839565 555832474 /nfs/dbraw/zinc/83/24/74/555832474.db2.gz GGZFVHLCTTUCPX-UHFFFAOYSA-N 0 0 458.522 3.381 50 10 JGCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)cc(I)c1O ZINC000015010760 555854011 /nfs/dbraw/zinc/85/40/11/555854011.db2.gz QBWBSMVTBWNVSO-WQLSENKSSA-N 0 0 465.334 3.243 50 10 JGCARN COc1ccc(N2CCN(C(=O)[C@@H]3Cc4nc(NC(=O)c5ccco5)sc4C(=O)C3)CC2)cc1 ZINC000012190362 555937424 /nfs/dbraw/zinc/93/74/24/555937424.db2.gz AZYJWWBKMSHXMW-OAHLLOKOSA-N 0 0 480.546 3.091 50 10 JGCARN COc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000012532947 556004319 /nfs/dbraw/zinc/00/43/19/556004319.db2.gz AKARFCINRDMYEW-UHFFFAOYSA-N 0 0 467.595 3.172 50 10 JGCARN COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)cs2)cc1 ZINC000015880977 556052807 /nfs/dbraw/zinc/05/28/07/556052807.db2.gz SYVDITPIZCSMGE-UHFFFAOYSA-N 0 0 466.563 3.304 50 10 JGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000016741254 556156538 /nfs/dbraw/zinc/15/65/38/556156538.db2.gz RMMJMZZTJBESLI-UNOMPAQXSA-N 0 0 492.582 3.425 50 10 JGCARN COc1ccc(N2CCN(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000025765235 556232869 /nfs/dbraw/zinc/23/28/69/556232869.db2.gz RMBRCROVMPUCQG-UHFFFAOYSA-N 0 0 456.546 3.270 50 10 JGCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026531848 556255769 /nfs/dbraw/zinc/25/57/69/556255769.db2.gz OUGQPSJGAFKNAQ-LQXHQAILSA-N 0 0 472.636 3.415 50 10 JGCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000018113896 556289214 /nfs/dbraw/zinc/28/92/14/556289214.db2.gz GXKPQPKZHAAGFT-ZHZULCJRSA-N 0 0 460.943 3.079 50 10 JGCARN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000032910950 556535254 /nfs/dbraw/zinc/53/52/54/556535254.db2.gz WNKDMGKNCHGTIS-CJFMBICVSA-N 0 0 497.592 3.228 50 10 JGCARN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000032910953 556535328 /nfs/dbraw/zinc/53/53/28/556535328.db2.gz WNKDMGKNCHGTIS-CPJSRVTESA-N 0 0 497.592 3.228 50 10 JGCARN COc1ccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCC5)ccc4n3)CC2)cc1 ZINC000032943607 556555681 /nfs/dbraw/zinc/55/56/81/556555681.db2.gz VHJXSLJFWSPGHQ-UHFFFAOYSA-N 0 0 452.580 3.355 50 10 JGCARN C[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000054360674 569590189 /nfs/dbraw/zinc/59/01/89/569590189.db2.gz KHYXNTTUKDRWGZ-JFENUBAZSA-N 0 0 456.545 3.070 50 10 JGCARN COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC ZINC000008714587 569596217 /nfs/dbraw/zinc/59/62/17/569596217.db2.gz UXZNAXWTPXGDID-YVLHZVERSA-N 0 0 489.531 3.461 50 10 JGCARN CCCn1c(=O)c2sccc2nc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057425285 569601518 /nfs/dbraw/zinc/60/15/18/569601518.db2.gz VPXOGEMWCCHGEP-UHFFFAOYSA-N 0 0 458.609 3.318 50 10 JGCARN CCCNc1cc(N2CCC[C@@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)ncn1 ZINC000065244905 569669994 /nfs/dbraw/zinc/66/99/94/569669994.db2.gz MWSAVBXFGKXWQV-QFIPXVFZSA-N 0 0 466.630 3.448 50 10 JGCARN COc1ccc(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)ncn4)CC3)CC2)cc1 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/nfs/dbraw/zinc/05/12/37/570051237.db2.gz NJFALYBTULVSER-CNNODRBYSA-N 0 0 465.472 3.497 50 10 JGCARN C[NH+](C)C1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000242305032 570053765 /nfs/dbraw/zinc/05/37/65/570053765.db2.gz YUFDLWINHODFJT-UHFFFAOYSA-N 0 0 486.135 3.127 50 10 JGCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCc4ccccn4)[C@H]3C2)cc1 ZINC000245279120 570061244 /nfs/dbraw/zinc/06/12/44/570061244.db2.gz DGAYLVOMRTUMPR-AHKZPQOWSA-N 0 0 472.589 3.325 50 10 JGCARN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCc4ccncc4)[C@H]3C2)cc1 ZINC000247954972 570071543 /nfs/dbraw/zinc/07/15/43/570071543.db2.gz NTPFUOMZVIWFPI-AZGAKELHSA-N 0 0 458.562 3.283 50 10 JGCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000252602729 570085218 /nfs/dbraw/zinc/08/52/18/570085218.db2.gz FKBYNVUNXDSBTD-DEOSSOPVSA-N 0 0 491.613 3.263 50 10 JGCARN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253403319 570096938 /nfs/dbraw/zinc/09/69/38/570096938.db2.gz HBUIQTCYQVNGPP-IBGZPJMESA-N 0 0 483.517 3.228 50 10 JGCARN COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253406248 570097027 /nfs/dbraw/zinc/09/70/27/570097027.db2.gz IUFZHAOFAFRGOX-QHCPKHFHSA-N 0 0 494.544 3.077 50 10 JGCARN O=C(c1ccco1)c1coc2ccc(O)c(CN3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12 ZINC000253415025 570098665 /nfs/dbraw/zinc/09/86/65/570098665.db2.gz ZKCJZCXQACEGBA-UHFFFAOYSA-N 0 0 487.578 3.201 50 10 JGCARN COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253623880 570105325 /nfs/dbraw/zinc/10/53/25/570105325.db2.gz RRTWBTIWOBEDPG-SFHVURJKSA-N 0 0 490.512 3.465 50 10 JGCARN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000001237673 194078087 /nfs/dbraw/zinc/07/80/87/194078087.db2.gz DMTPQCHEVNWDRM-UYRXBGFRSA-N 0 0 494.598 3.333 50 10 JGCARN COCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000001834165 194148473 /nfs/dbraw/zinc/14/84/73/194148473.db2.gz ZKJOZOHWHAIQIR-LFIBNONCSA-N 0 0 456.549 3.056 50 10 JGCARN Cc1ccc(OCCOc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000002947697 194176361 /nfs/dbraw/zinc/17/63/61/194176361.db2.gz OAYQXMVPNHUDRR-UHFFFAOYSA-N 0 0 461.337 3.130 50 10 JGCARN Cc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000003365438 194302968 /nfs/dbraw/zinc/30/29/68/194302968.db2.gz MCPUXDHFAQRCST-UHFFFAOYSA-N 0 0 456.476 3.446 50 10 JGCARN Cc1cc(C(=O)COC(=O)CCc2nc(=O)c3ccccc3n2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003382030 194309950 /nfs/dbraw/zinc/30/99/50/194309950.db2.gz XIABODFKEBWCQZ-UHFFFAOYSA-N 0 0 487.512 3.428 50 10 JGCARN CCOC(=O)[C@H]1[C@@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000008432893 194445984 /nfs/dbraw/zinc/44/59/84/194445984.db2.gz NJFALYBTULVSER-KNKQGSTJSA-N 0 0 465.472 3.497 50 10 JGCARN Cn1c2ccc(/C=C3/SC(=S)N(NC(=O)C45CC6CC(CC(C6)C4)C5)C3=O)cc2n(C)c1=O ZINC000009233752 194619610 /nfs/dbraw/zinc/61/96/10/194619610.db2.gz VNDSAUYUTXFZBS-DJKKODMXSA-N 0 0 482.631 3.326 50 10 JGCARN Cc1cc(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)n1-c1ccc(C)cc1 ZINC000009635394 194838334 /nfs/dbraw/zinc/83/83/34/194838334.db2.gz RFSUKONSVDYMPM-UHFFFAOYSA-N 0 0 479.558 3.257 50 10 JGCARN COC(=O)C1CCN(C(=O)COC(=O)c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)CC1 ZINC000009767141 194951451 /nfs/dbraw/zinc/95/14/51/194951451.db2.gz CCIAOTPPENWIDC-UHFFFAOYSA-N 0 0 462.930 3.325 50 10 JGCARN COc1ccc(N2C(=O)C(=O)N(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCCO5)c3C)C2=O)cc1 ZINC000009847302 194990978 /nfs/dbraw/zinc/99/09/78/194990978.db2.gz YLMQGFXFSXKHAA-UHFFFAOYSA-N 0 0 489.484 3.052 50 10 JGCARN Cc1cc(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c(C)n1-c1ccc(F)cc1 ZINC000012739247 195100195 /nfs/dbraw/zinc/10/01/95/195100195.db2.gz WPSPLYXSGBAFIQ-UHFFFAOYSA-N 0 0 459.525 3.199 50 10 JGCARN CN(CCO)c1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857907 195232279 /nfs/dbraw/zinc/23/22/79/195232279.db2.gz VQSBRGVLBSVEGE-UHFFFAOYSA-N 0 0 455.518 3.189 50 10 JGCARN COCCN(Cc1ccc2c(c1)CCCN2C)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000021113644 195277992 /nfs/dbraw/zinc/27/79/92/195277992.db2.gz OQUOZLILLPMFFD-UHFFFAOYSA-N 0 0 471.623 3.205 50 10 JGCARN Cn1c(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)ccc1-c1cccc(Br)c1 ZINC000058329985 195377911 /nfs/dbraw/zinc/37/79/11/195377911.db2.gz RLLBICDWAAFCFT-UHFFFAOYSA-N 0 0 467.367 3.321 50 10 JGCARN CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000021887177 195325279 /nfs/dbraw/zinc/32/52/79/195325279.db2.gz OTGQRMOCAXMBBB-VWLOTQADSA-N 0 0 464.610 3.321 50 10 JGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1 ZINC000057670852 195356952 /nfs/dbraw/zinc/35/69/52/195356952.db2.gz KRZVIZYSAQBFIG-HXUWFJFHSA-N 0 0 450.499 3.063 50 10 JGCARN CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000033684817 519898195 /nfs/dbraw/zinc/89/81/95/519898195.db2.gz WAQPVZZUTIETAM-APVMCDBPSA-N 0 0 488.635 3.222 50 10 JGCARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc(O)c(O)c1)n2CC 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COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C)cc1 ZINC000002644029 554262107 /nfs/dbraw/zinc/26/21/07/554262107.db2.gz XUQYCZHQMXJSTL-MHZLTWQESA-N 0 0 471.513 3.457 50 10 JGCARN COCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S ZINC000002665836 554278235 /nfs/dbraw/zinc/27/82/35/554278235.db2.gz WOZWHPXUKZNETI-AQTBWJFISA-N 0 0 466.588 3.463 50 10 JGCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000002668457 554279008 /nfs/dbraw/zinc/27/90/08/554279008.db2.gz UFNCOTAFRRUFMQ-VKAVYKQESA-N 0 0 458.609 3.231 50 10 JGCARN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC(C)(C)C ZINC000008445524 554594798 /nfs/dbraw/zinc/59/47/98/554594798.db2.gz DRLBNQUCORYKEW-MQNRADLISA-N 0 0 454.475 3.004 50 10 JGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000008780955 554677781 /nfs/dbraw/zinc/67/77/81/554677781.db2.gz ZGWKNQQXDCFJFI-DLBLZJNESA-N 0 0 491.613 3.350 50 10 JGCARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000008817466 554700409 /nfs/dbraw/zinc/70/04/09/554700409.db2.gz LHOFMWOBLOATAM-CNTTZWEVSA-N 0 0 458.609 3.024 50 10 JGCARN O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2 ZINC000008825968 554714937 /nfs/dbraw/zinc/71/49/37/554714937.db2.gz BGKHTVJLUGRLDV-UHFFFAOYSA-N 0 0 473.393 3.181 50 10 JGCARN CCCCCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000008857985 554754623 /nfs/dbraw/zinc/75/46/23/554754623.db2.gz UEPABAFUMHKTFX-SDXDJHTJSA-N 0 0 490.651 3.205 50 10 JGCARN COc1ccc(N2CCN(CC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)cc1 ZINC000008885108 554779146 /nfs/dbraw/zinc/77/91/46/554779146.db2.gz WDJBFEZMGGARAP-UHFFFAOYSA-N 0 0 497.949 3.233 50 10 JGCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)CC1 ZINC000009012976 554864799 /nfs/dbraw/zinc/86/47/99/554864799.db2.gz WYVRJOTXCNISJF-LGMDPLHJSA-N 0 0 486.619 3.084 50 10 JGCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009127709 554923150 /nfs/dbraw/zinc/92/31/50/554923150.db2.gz ITMTZUVPTGHJAQ-VWLOTQADSA-N 0 0 490.472 3.381 50 10 JGCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC1=S ZINC000009158186 554947767 /nfs/dbraw/zinc/94/77/67/554947767.db2.gz YEISINIGMJJEJC-VBKFSLOCSA-N 0 0 457.508 3.474 50 10 JGCARN CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1Br ZINC000009209510 554978480 /nfs/dbraw/zinc/97/84/80/554978480.db2.gz BBDNVPOTWFUZKZ-IASXGRABSA-N 0 0 489.399 3.147 50 10 JGCARN COCCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000009461093 555228670 /nfs/dbraw/zinc/22/86/70/555228670.db2.gz CVRGFCXIJMSVAM-JXAWBTAJSA-N 0 0 490.651 3.468 50 10 JGCARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4c(C)ccc4C)cc3)CC2)cc1OC ZINC000009469416 555251657 /nfs/dbraw/zinc/25/16/57/555251657.db2.gz YJVAUSCNKVBVPO-UHFFFAOYSA-N 0 0 483.590 3.258 50 10 JGCARN COc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009493985 555277237 /nfs/dbraw/zinc/27/72/37/555277237.db2.gz LYRDOJQUZQRTGB-UHFFFAOYSA-N 0 0 469.563 3.376 50 10 JGCARN Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)n1-c1ccccc1 ZINC000009507296 555291520 /nfs/dbraw/zinc/29/15/20/555291520.db2.gz SRMWUZZHHCWCIN-UHFFFAOYSA-N 0 0 499.545 3.285 50 10 JGCARN COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC ZINC000013400210 555395522 /nfs/dbraw/zinc/39/55/22/555395522.db2.gz XMWLPIOEGQCDCV-VBKFSLOCSA-N 0 0 459.549 3.337 50 10 JGCARN COc1ccc(N2CCN(C(=O)CSCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1 ZINC000009716683 555450317 /nfs/dbraw/zinc/45/03/17/555450317.db2.gz IUTYDBWKZVYCMC-UHFFFAOYSA-N 0 0 458.609 3.192 50 10 JGCARN O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000013571675 555510247 /nfs/dbraw/zinc/51/02/47/555510247.db2.gz WQBAYKGKHMVHQK-HXFQDRMMSA-N 0 0 481.508 3.390 50 10 JGCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(CCc2ccccn2)CC1 ZINC000019901982 555535810 /nfs/dbraw/zinc/53/58/10/555535810.db2.gz QZABIYUQBLMUBI-KNTRCKAVSA-N 0 0 472.661 3.121 50 10 JGCARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)o3)CC2)cc1 ZINC000009986914 555585744 /nfs/dbraw/zinc/58/57/44/555585744.db2.gz DXJMVKZQFLEKCU-UHFFFAOYSA-N 0 0 470.551 3.203 50 10 JGCARN CC(C)OCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000013715116 555592710 /nfs/dbraw/zinc/59/27/10/555592710.db2.gz PEFBJVWAZCSACE-CQUHBBLWSA-N 0 0 488.635 3.302 50 10 JGCARN COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000013758889 555611801 /nfs/dbraw/zinc/61/18/01/555611801.db2.gz SGUCUMIGUKCPMT-KRWDZBQOSA-N 0 0 450.539 3.421 50 10 JGCARN CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013811644 555628456 /nfs/dbraw/zinc/62/84/56/555628456.db2.gz RNVQQSNUVRKHEQ-VEYWIMSWSA-N 0 0 476.583 3.351 50 10 JGCARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000010186968 555641494 /nfs/dbraw/zinc/64/14/94/555641494.db2.gz JTRJWLJYSKEKBA-SFHVURJKSA-N 0 0 466.540 3.315 50 10 JGCARN COc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)cc(OC)c1OC ZINC000013895628 555642845 /nfs/dbraw/zinc/64/28/45/555642845.db2.gz MGUSLWVWZSDEKF-IOBVOHSESA-N 0 0 452.492 3.411 50 10 JGCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1 ZINC000010188442 555644987 /nfs/dbraw/zinc/64/49/87/555644987.db2.gz MYKQDEBGGJRSCH-XMMPIXPASA-N 0 0 486.572 3.383 50 10 JGCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000010232929 555657963 /nfs/dbraw/zinc/65/79/63/555657963.db2.gz LPKOVSBZYMACCU-CBAAQYGVSA-N 0 0 470.616 3.396 50 10 JGCARN CCN(C(=O)CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000010232952 555658313 /nfs/dbraw/zinc/65/83/13/555658313.db2.gz IQFBPFWEHWQWCE-UZNZLNSGSA-N 0 0 480.677 3.437 50 10 JGCARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4c(c3)OCCO4)C[C@H]2c2ccccc2O)n1 ZINC000013959453 555662068 /nfs/dbraw/zinc/66/20/68/555662068.db2.gz BUZJSACZLMNPKA-KRWDZBQOSA-N 0 0 463.450 3.280 50 10 JGCARN C[C@H](Oc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1)c1ccccc1 ZINC000020205662 555696767 /nfs/dbraw/zinc/69/67/67/555696767.db2.gz DQNBUWKZKDOUHW-GEICVXQGSA-N 0 0 454.533 3.448 50 10 JGCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)c(Cl)c3)C(=N)N21 ZINC000020206256 555697290 /nfs/dbraw/zinc/69/72/90/555697290.db2.gz FLFSGHOAEMGOGJ-IHCXJTTMSA-N 0 0 494.963 3.242 50 10 JGCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=N)N21 ZINC000020206623 555697658 /nfs/dbraw/zinc/69/76/58/555697658.db2.gz ZASUJNICIOPNEH-RMXFNUKNSA-N 0 0 472.523 3.416 50 10 JGCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=N)N21 ZINC000020206858 555697830 /nfs/dbraw/zinc/69/78/30/555697830.db2.gz FENSRLUSESYYDN-JMCWYTMQSA-N 0 0 499.530 3.185 50 10 JGCARN C[C@@H](Oc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1)c1ccccc1 ZINC000020207533 555698960 /nfs/dbraw/zinc/69/89/60/555698960.db2.gz AZBWZGUDPMXZSO-MNPKLQHESA-N 0 0 454.533 3.448 50 10 JGCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=N)S1 ZINC000020207824 555699576 /nfs/dbraw/zinc/69/95/76/555699576.db2.gz SFYVGVHPGXLORA-KBVRANJKSA-N 0 0 479.337 3.330 50 10 JGCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cccc(C)c4)cc3)C2=N)S1 ZINC000020208167 555700097 /nfs/dbraw/zinc/70/00/97/555700097.db2.gz XLETVAOFHGPTBO-IJFTXDGJSA-N 0 0 498.586 3.464 50 10 JGCARN COc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000010381841 555701831 /nfs/dbraw/zinc/70/18/31/555701831.db2.gz NGDLDTSUOWYKTK-FGZHOGPDSA-N 0 0 483.561 3.399 50 10 JGCARN CC1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000010383379 555702469 /nfs/dbraw/zinc/70/24/69/555702469.db2.gz GEDCHPINQTZDEV-UHFFFAOYSA-N 0 0 468.575 3.121 50 10 JGCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)c(Cl)c3)C(=N)N21 ZINC000020211401 555704060 /nfs/dbraw/zinc/70/40/60/555704060.db2.gz CCGRKXBDIGNBJO-ABVCEMAWSA-N 0 0 468.347 3.405 50 10 JGCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c2c1 ZINC000014250522 555753157 /nfs/dbraw/zinc/75/31/57/555753157.db2.gz YWCMPBNUHWFPSD-UHFFFAOYSA-N 0 0 472.563 3.078 50 10 JGCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccco3)CC2)cc1 ZINC000020289402 555760463 /nfs/dbraw/zinc/76/04/63/555760463.db2.gz QAXOVMMDPXUGKF-FDDCHVKYSA-N 0 0 482.606 3.034 50 10 JGCARN C[C@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)=C(O)N(c2ccccc2)N1C ZINC000011582578 555788561 /nfs/dbraw/zinc/78/85/61/555788561.db2.gz ZMNOZDDFSPGCQV-GNPFFWQGSA-N 0 0 454.533 3.447 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3cn4c5c(ccc(Cl)c5c3=O)O[C@H](C)C4)CC2)cc1 ZINC000020532012 555800056 /nfs/dbraw/zinc/80/00/56/555800056.db2.gz LHYRTWXXFRZWST-OAHLLOKOSA-N 0 0 453.926 3.407 50 10 JGCARN 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Cc1cc(C(=O)CSc2ccccn2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000025250543 556206240 /nfs/dbraw/zinc/20/62/40/556206240.db2.gz LSRHDQFPRAOQBM-UHFFFAOYSA-N 0 0 471.604 3.485 50 10 JGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12 ZINC000027021265 556270945 /nfs/dbraw/zinc/27/09/45/556270945.db2.gz KUYQNCUNDTXYKQ-RGEXLXHISA-N 0 0 495.605 3.300 50 10 JGCARN CN1C(=O)C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N(C)C1=S ZINC000027570732 556298171 /nfs/dbraw/zinc/29/81/71/556298171.db2.gz JJWFMEHFHDLDRU-UHFFFAOYSA-N 0 0 463.515 3.048 50 10 JGCARN COc1ccc(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c(OC)c1 ZINC000013101281 556301392 /nfs/dbraw/zinc/30/13/92/556301392.db2.gz AAEUNOJMVHMFBY-UHFFFAOYSA-N 0 0 475.409 3.427 50 10 JGCARN Cc1cc(C(=O)COC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000029945437 556360365 /nfs/dbraw/zinc/36/03/65/556360365.db2.gz WBZXYYITJYOCNL-VXKWHMMOSA-N 0 0 470.522 3.410 50 10 JGCARN COc1ccc(CCN2C(=O)/C(=C/N3CCN(CCc4ccccn4)CC3)SC2=S)cc1OC ZINC000030819319 556374873 /nfs/dbraw/zinc/37/48/73/556374873.db2.gz ZGRFAZSXAIMTTR-NKFKGCMQSA-N 0 0 498.674 3.203 50 10 JGCARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000054360651 569590037 /nfs/dbraw/zinc/59/00/37/569590037.db2.gz QWJWNRYWUGXSAX-KMTKGMGQSA-N 0 0 466.650 3.047 50 10 JGCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)c3ccco3)CC2)cc1 ZINC000056946185 569593040 /nfs/dbraw/zinc/59/30/40/569593040.db2.gz JVFVQMOORDRCTM-JOCHJYFZSA-N 0 0 450.495 3.490 50 10 JGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)c3ccco3)CC2)cc1 ZINC000056946254 569593074 /nfs/dbraw/zinc/59/30/74/569593074.db2.gz AYAMDAOMHGUPLA-HSZRJFAPSA-N 0 0 496.995 3.238 50 10 JGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NC3CCCCCC3)c3ccco3)CC2)cc1 ZINC000056946163 569593080 /nfs/dbraw/zinc/59/30/80/569593080.db2.gz GXTFGRGDVFNUST-HSZRJFAPSA-N 0 0 468.598 3.107 50 10 JGCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000033743493 569633313 /nfs/dbraw/zinc/63/33/13/569633313.db2.gz ZMOMTJLGTKTMSG-SDAHTHQCSA-N 0 0 458.609 3.226 50 10 JGCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S ZINC000033871510 569636709 /nfs/dbraw/zinc/63/67/09/569636709.db2.gz JRWPLJHKGMYZEK-XMHGGMMESA-N 0 0 478.599 3.105 50 10 JGCARN Cc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000034675307 569641167 /nfs/dbraw/zinc/64/11/67/569641167.db2.gz BFUIYWVCOFXSRR-UHFFFAOYSA-N 0 0 487.025 3.400 50 10 JGCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298437 569670861 /nfs/dbraw/zinc/67/08/61/569670861.db2.gz TZBRNPXABGTOPG-FQEVSTJZSA-N 0 0 451.523 3.382 50 10 biogenic JGCARN CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000067205014 569677659 /nfs/dbraw/zinc/67/76/59/569677659.db2.gz IYCYZUNUAODLJV-HSZRJFAPSA-N 0 0 484.984 3.342 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3nnn(-c4cccc(OC)c4)c3-c3ccncc3)CC2)cc1 ZINC000067262953 569683312 /nfs/dbraw/zinc/68/33/12/569683312.db2.gz SUAUDNYZUOEWPY-UHFFFAOYSA-N 0 0 470.533 3.309 50 10 JGCARN CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(-c3cccnc3)c3c(c21)CN(C)CO3 ZINC000085392441 569709945 /nfs/dbraw/zinc/70/99/45/569709945.db2.gz KLLNRPHBLADGLT-UHFFFAOYSA-N 0 0 450.539 3.031 50 10 JGCARN CCOc1ccc(-c2[nH]c3c(c2C2SC(C)=C(C(=O)OC)C2=O)c(=O)[nH]c(=O)n3C)cc1 ZINC000086076788 569717733 /nfs/dbraw/zinc/71/77/33/569717733.db2.gz HVUXEAJMBUOMOF-UHFFFAOYSA-N 0 0 455.492 3.150 50 10 JGCARN CCOC(=O)C1=C(C)SC(c2c(-c3cccc(OC)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)C1=O ZINC000086076819 569717782 /nfs/dbraw/zinc/71/77/82/569717782.db2.gz HOUXSWYXYVOETQ-UHFFFAOYSA-N 0 0 469.519 3.160 50 10 JGCARN COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccn3C)C[C@@H]2c2ccccc2OC)cc1 ZINC000035962442 569737575 /nfs/dbraw/zinc/73/75/75/569737575.db2.gz TYAYFGOEQREXKZ-HSZRJFAPSA-N 0 0 460.534 3.492 50 10 JGCARN 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JGCARN COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000103438047 569835037 /nfs/dbraw/zinc/83/50/37/569835037.db2.gz FUVJMENAGDQODA-VABKMULXSA-N 0 0 483.476 3.399 50 10 JGCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000169618123 569868364 /nfs/dbraw/zinc/86/83/64/569868364.db2.gz SPBHKIKKXSVCFK-PWRODBHTSA-N 0 0 486.411 3.429 50 10 JGCARN COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1OC ZINC000169680797 569870729 /nfs/dbraw/zinc/87/07/29/569870729.db2.gz SAYDYYCTSDEPKJ-ZLNRFVROSA-N 0 0 483.476 3.399 50 10 JGCARN O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1 ZINC000230463784 570046462 /nfs/dbraw/zinc/04/64/62/570046462.db2.gz BXXPFTHZNAXSAN-HXUWFJFHSA-N 0 0 499.523 3.120 50 10 JGCARN COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]3[C@H](C(C)=O)N21 ZINC000245254755 570059731 /nfs/dbraw/zinc/05/97/31/570059731.db2.gz 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NCQDDYGWEYDIIA-LSVCFVEQSA-N 0 0 466.588 3.451 50 10 JGCARN COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nccs3)C2=O)cc(OC)c1OC ZINC000001767143 194135381 /nfs/dbraw/zinc/13/53/81/194135381.db2.gz OYYFUWZBNNCLJK-MDWZMJQESA-N 0 0 451.551 3.009 50 10 JGCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(F)cc3)C2=O)SC1=S ZINC000001822922 194146437 /nfs/dbraw/zinc/14/64/37/194146437.db2.gz VFJHVTPEHBVLAV-HNENSFHCSA-N 0 0 471.535 3.029 50 10 JGCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001834645 194148731 /nfs/dbraw/zinc/14/87/31/194148731.db2.gz VFHNAACWHVHPCW-VXPUYCOJSA-N 0 0 467.572 3.280 50 10 JGCARN Cc1c(N2C(=O)/C(=C3\c4ccccc4N(C)C3=O)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001907905 194155003 /nfs/dbraw/zinc/15/50/03/194155003.db2.gz NBSUOWOHLAZQSJ-ZPHPHTNESA-N 0 0 462.556 3.237 50 10 JGCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1OC ZINC000002980237 194193259 /nfs/dbraw/zinc/19/32/59/194193259.db2.gz AXKPTYHLGPHOPG-GDNBJRDFSA-N 0 0 464.594 3.484 50 10 JGCARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000002990666 194196462 /nfs/dbraw/zinc/19/64/62/194196462.db2.gz PKRIKUXGMIAAJK-DLBLZJNESA-N 0 0 491.613 3.261 50 10 JGCARN CCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21 ZINC000009066184 194520027 /nfs/dbraw/zinc/52/00/27/194520027.db2.gz IRRSMWWLUKUFJJ-KAMYIIQDSA-N 0 0 457.271 3.445 50 10 JGCARN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)NCc4ccccc4)c3)CC2)cc1 ZINC000009668706 194868392 /nfs/dbraw/zinc/86/83/92/194868392.db2.gz ZXDOXFNHTKHIKN-UHFFFAOYSA-N 0 0 495.601 3.145 50 10 JGCARN Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1 ZINC000012606271 195051611 /nfs/dbraw/zinc/05/16/11/195051611.db2.gz SEZJTEOPBIRQFO-NRFANRHFSA-N 0 0 466.611 3.337 50 10 JGCARN Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000012606272 195051740 /nfs/dbraw/zinc/05/17/40/195051740.db2.gz SEZJTEOPBIRQFO-OAQYLSRUSA-N 0 0 466.611 3.337 50 10 JGCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 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