smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1 ZINC000013488190 562989695 /nfs/dbraw/zinc/98/96/95/562989695.db2.gz AIPMQNGGZZHWBT-HXUWFJFHSA-N -1 0 446.463 3.048 1 30 IGEFRM CO/N=C1\CCSC2=C1CN(c1cc3c(cc1N)c(=O)c(C(=O)[O-])cn3C1CC1)CC2 ZINC000049035866 563136347 /nfs/dbraw/zinc/13/63/47/563136347.db2.gz SOIIQOYGNPQBRX-JJIBRWJFSA-N -1 0 440.525 3.220 1 30 IGEFRM Nc1cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2cc1N1CCC2=C(C1)/C(=N/O)CCS2 ZINC000049053587 563137025 /nfs/dbraw/zinc/13/70/25/563137025.db2.gz DIODIFAUGXBMCF-XQNSMLJCSA-N -1 0 426.498 3.048 1 30 IGEFRM Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2C#N)cn1 ZINC000095584988 563188734 /nfs/dbraw/zinc/18/87/34/563188734.db2.gz OSWGDHXTZNHMIQ-UHFFFAOYSA-N -1 0 438.494 3.403 1 30 IGEFRM COc1cc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc(OC)c1OC ZINC000029038269 563071632 /nfs/dbraw/zinc/07/16/32/563071632.db2.gz GIMNBOSMWMPIMA-MDCCTSQJSA-N -1 0 443.481 3.026 1 30 IGEFRM CCCCS(=O)(=O)N[C@H](C(=O)[O-])[C@@]1(CCC)OCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000049071283 563137818 /nfs/dbraw/zinc/13/78/18/563137818.db2.gz JMWPLMJWCRJNHV-IRLDBZIGSA-N -1 0 447.557 3.089 1 30 IGEFRM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1nnccc1-c1ccccc1 ZINC000095581454 563187594 /nfs/dbraw/zinc/18/75/94/563187594.db2.gz JAOBXFKASKRFOS-UHFFFAOYSA-N -1 0 436.478 3.460 1 30 IGEFRM C=C(C)[C@H]1Cc2c(ccc(C(=O)Cc3cc(OC)c(OC)cc3OCC(=O)[O-])c2O)O1 ZINC000025980531 563027939 /nfs/dbraw/zinc/02/79/39/563027939.db2.gz HGRVAROFTLWVMT-GOSISDBHSA-N -1 0 428.437 3.178 1 30 IGEFRM C=CCN(CCC(=O)[O-])C(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1 ZINC000028469220 563055479 /nfs/dbraw/zinc/05/54/79/563055479.db2.gz BBNXKKFXANCWEL-UHFFFAOYSA-N -1 0 426.469 3.234 1 30 IGEFRM COC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000096911429 563197841 /nfs/dbraw/zinc/19/78/41/563197841.db2.gz DKKIHAWWTUXCDJ-ZWAQFXLXSA-N -1 0 426.450 3.170 1 30 IGEFRM Cc1c(N2CCC3=C(C2)C(=O)[C@H](C)CS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000049775776 563139426 /nfs/dbraw/zinc/13/94/26/563139426.db2.gz RGCGMRSWKLMCFU-LLVKDONJSA-N -1 0 439.537 3.341 1 30 IGEFRM CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H]1CCCCNC1=O)C(=O)[O-] ZINC000066157242 563159706 /nfs/dbraw/zinc/15/97/06/563159706.db2.gz WKCKFJLMIHBBDN-RTBURBONSA-N -1 0 439.597 3.042 1 30 IGEFRM CO/N=C1/CCC[C@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)[O-])C1 ZINC000029568225 563082800 /nfs/dbraw/zinc/08/28/00/563082800.db2.gz RUILUWMFIHGOHD-YRGMIEHTSA-N -1 0 446.525 3.286 1 30 IGEFRM C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1 ZINC000026180542 563029593 /nfs/dbraw/zinc/02/95/93/563029593.db2.gz DZWYHLPRWOCDPY-JXFKEZNVSA-N -1 0 440.565 3.213 1 30 IGEFRM CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2cccc(Cl)c2F)c1[O-] ZINC000035328090 563089911 /nfs/dbraw/zinc/08/99/11/563089911.db2.gz SQFYVRWKCFGHHV-UHFFFAOYSA-N -1 0 446.291 3.449 1 30 IGEFRM COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)[O-])cc2)cc1 ZINC000013778439 563006018 /nfs/dbraw/zinc/00/60/18/563006018.db2.gz FGYWYFYJBJBYQH-HSZRJFAPSA-N -1 0 435.501 3.069 1 30 IGEFRM O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 ZINC000013862420 563013040 /nfs/dbraw/zinc/01/30/40/563013040.db2.gz WYTXTYOLYMMDCW-OAQYLSRUSA-N -1 0 449.484 3.256 1 30 IGEFRM C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000025965755 563027708 /nfs/dbraw/zinc/02/77/08/563027708.db2.gz AXUMAJPONGIXCH-JOCHJYFZSA-N -1 0 446.507 3.123 1 30 IGEFRM CO/N=C(/C(=O)NC[P@@](=O)([O-])Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1 ZINC000072175702 563165538 /nfs/dbraw/zinc/16/55/38/563165538.db2.gz YTERKPPCUDHTHK-XSFVSMFZSA-N -1 0 431.769 3.101 1 30 IGEFRM CSc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)SC(=O)[N-]C2=O)cc1 ZINC000038991787 563098623 /nfs/dbraw/zinc/09/86/23/563098623.db2.gz ASSPJNMNZPTGSI-IBGZPJMESA-N -1 0 435.523 3.442 1 30 IGEFRM COCc1sc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)cc1C ZINC000045336011 563131415 /nfs/dbraw/zinc/13/14/15/563131415.db2.gz TXHZITANBAJZEM-UHFFFAOYSA-N -1 0 426.339 3.137 1 30 IGEFRM O=C(NCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1O ZINC000045350823 563132249 /nfs/dbraw/zinc/13/22/49/563132249.db2.gz WGHRKCSRSZVOAE-DJKKODMXSA-N -1 0 442.107 3.472 1 30 IGEFRM O=C([O-])[C@@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000013739924 563002941 /nfs/dbraw/zinc/00/29/41/563002941.db2.gz NOMQSLQBBZOVCN-RTWAWAEBSA-N -1 0 436.533 3.070 1 30 IGEFRM COCCc1sc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)cc1C ZINC000045336014 563131403 /nfs/dbraw/zinc/13/14/03/563131403.db2.gz GYLXXAGXBDRUHI-UHFFFAOYSA-N -1 0 440.366 3.179 1 30 IGEFRM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1nccnc1-c1ccccc1 ZINC000095580718 563187362 /nfs/dbraw/zinc/18/73/62/563187362.db2.gz UKKOGDYFFAOIQC-UHFFFAOYSA-N -1 0 436.478 3.460 1 30 IGEFRM O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000026640891 563034382 /nfs/dbraw/zinc/03/43/82/563034382.db2.gz DCYXSVHFPQZDLY-DEOSSOPVSA-N -1 0 429.497 3.260 1 30 IGEFRM COc1cccc2c(S(=O)([O-])=NC(=O)Nc3ncc(Br)s3)cn(C)c21 ZINC000045336346 563131502 /nfs/dbraw/zinc/13/15/02/563131502.db2.gz UYENKFIAVMJNOD-UHFFFAOYSA-N -1 0 445.320 3.121 1 30 IGEFRM Cc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1 ZINC000013488189 562989717 /nfs/dbraw/zinc/98/97/17/562989717.db2.gz AIPMQNGGZZHWBT-FQEVSTJZSA-N -1 0 446.463 3.048 1 30 IGEFRM O=C(Cc1ccccc1)OC1CCN(C(=O)N=S(=O)([O-])c2ccc(Cl)cc2)CC1 ZINC000013553920 562992935 /nfs/dbraw/zinc/99/29/35/562992935.db2.gz YEUJUBHGRMJCBP-UHFFFAOYSA-N -1 0 436.917 3.193 1 30 IGEFRM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)COC1=C(c2ccccc2)C(=O)CC1 ZINC000027522701 563042841 /nfs/dbraw/zinc/04/28/41/563042841.db2.gz MQMSFXTYOQPPBR-SFHVURJKSA-N -1 0 437.448 3.116 1 30 IGEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2ccccc2s1 ZINC000040767060 563106737 /nfs/dbraw/zinc/10/67/37/563106737.db2.gz YUVHRJGMRKUWCF-DLBZAZTESA-N -1 0 442.562 3.132 1 30 IGEFRM CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(C(=O)[N-]S(C)(=O)=O)cc1OC ZINC000027882644 563047866 /nfs/dbraw/zinc/04/78/66/563047866.db2.gz PPZMRKOFBRCDRT-UHFFFAOYSA-N -1 0 435.498 3.399 1 30 IGEFRM CO/N=C1/CCC[C@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)[O-])C1 ZINC000029568232 563082843 /nfs/dbraw/zinc/08/28/43/563082843.db2.gz RUILUWMFIHGOHD-UUTKWALTSA-N -1 0 446.525 3.286 1 30 IGEFRM CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[n-]2)c1 ZINC000096273765 563196993 /nfs/dbraw/zinc/19/69/93/563196993.db2.gz LJHSJTDHRCMURF-UHFFFAOYSA-N -1 0 425.466 3.292 1 30 IGEFRM O=C([O-])COc1ccc(/C=N\n2c(=O)c3ccccc3nc2COc2ccccc2)cc1 ZINC000013108353 527617334 /nfs/dbraw/zinc/61/73/34/527617334.db2.gz DIMCFYCVDIHDGT-QFEZKATASA-N -1 0 429.432 3.321 1 30 IGEFRM CC1(c2ccc(CCC(=O)NCc3cc(F)c([N-]S(C)(=O)=O)c(C#N)c3)cc2)CC1 ZINC000040394914 563100615 /nfs/dbraw/zinc/10/06/15/563100615.db2.gz UZXRHXHLQYNXCP-UHFFFAOYSA-N -1 0 429.517 3.369 1 30 IGEFRM CCCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1 ZINC000043071304 563118074 /nfs/dbraw/zinc/11/80/74/563118074.db2.gz RAPFRRXEQMIIMR-UHFFFAOYSA-N -1 0 440.525 3.200 1 30 IGEFRM C[C@@H]1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C1=O ZINC000049055191 563137192 /nfs/dbraw/zinc/13/71/92/563137192.db2.gz AGQQNOVBAXTRNP-LLVKDONJSA-N -1 0 425.510 3.033 1 30 IGEFRM CC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)[O-])cs2)CCC1 ZINC000059784010 563146706 /nfs/dbraw/zinc/14/67/06/563146706.db2.gz NTMLORZSAFILHZ-HMRWBYCRSA-N -1 0 436.555 3.255 1 30 IGEFRM Cc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1 ZINC000073279260 563171757 /nfs/dbraw/zinc/17/17/57/563171757.db2.gz UARHKXKQKNJUPX-UHFFFAOYSA-N -1 0 425.898 3.138 1 30 IGEFRM CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)NCC(=O)[O-] ZINC000095559667 563181999 /nfs/dbraw/zinc/18/19/99/563181999.db2.gz WMCZZAZFGOFQOY-UHFFFAOYSA-N -1 0 441.613 3.147 1 30 IGEFRM C=C1C(=O)[C@]2(OC)C(=O)O[C@@]34C[C@H](C)C(C(=O)[O-])=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1O[C@@H]42 ZINC000003941065 562939593 /nfs/dbraw/zinc/93/95/93/562939593.db2.gz PDRSLLCMBAJBJG-NXEQBSQSSA-N -1 0 432.513 3.073 1 30 IGEFRM Cc1c(-c2ccccc2O)nc(N)c(C#N)c1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1 ZINC000013488194 562989713 /nfs/dbraw/zinc/98/97/13/562989713.db2.gz RBZKLMXUUICEOB-LJQANCHMSA-N -1 0 446.463 3.048 1 30 IGEFRM CON=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1 ZINC000028771280 563064446 /nfs/dbraw/zinc/06/44/46/563064446.db2.gz AINWCFDZLYURGX-UHFFFAOYSA-N -1 0 446.385 3.104 1 30 IGEFRM C[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]2C[C@@H]1CC3 ZINC000049055779 563137182 /nfs/dbraw/zinc/13/71/82/563137182.db2.gz PNAZDWJMYGFNNJ-NAXDPANMSA-N -1 0 443.496 3.217 1 30 in-vitro IGEFRM O=S(=O)([N-]c1ncccn1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000053295404 563141827 /nfs/dbraw/zinc/14/18/27/563141827.db2.gz QROPWRJMWJWKBL-SRZZPIQSSA-N -1 0 433.287 3.496 1 30 IGEFRM C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)[O-])[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O ZINC000096924038 563198019 /nfs/dbraw/zinc/19/80/19/563198019.db2.gz QFWYXLHFEAGTLC-IYJNERKHSA-N -1 0 448.512 3.197 1 30 IGEFRM Cc1c(-c2ccccc2O)nc(N)c(C#N)c1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1 ZINC000013488193 562989687 /nfs/dbraw/zinc/98/96/87/562989687.db2.gz RBZKLMXUUICEOB-IBGZPJMESA-N -1 0 446.463 3.048 1 30 IGEFRM COc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)[N-]C2=O)cc1 ZINC000026027874 563028825 /nfs/dbraw/zinc/02/88/25/563028825.db2.gz DASAPVNSUJNRLM-LJQANCHMSA-N -1 0 435.910 3.243 1 30 IGEFRM COc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)[N-]C2=O)cc1 ZINC000026027881 563028863 /nfs/dbraw/zinc/02/88/63/563028863.db2.gz DASAPVNSUJNRLM-IBGZPJMESA-N -1 0 435.910 3.243 1 30 IGEFRM CO/N=C1/CCC[C@@H]([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)[O-])C1 ZINC000029568221 563082803 /nfs/dbraw/zinc/08/28/03/563082803.db2.gz RUILUWMFIHGOHD-VLMKWVLSSA-N -1 0 446.525 3.286 1 30 IGEFRM Cc1ccsc1/C=C/C(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1 ZINC000040918735 563111844 /nfs/dbraw/zinc/11/18/44/563111844.db2.gz WWZNZTCKUNSQJL-NSCUHMNNSA-N -1 0 442.581 3.323 1 30 IGEFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccccc4C#N)CC3)c(F)c21 ZINC000066259068 563160435 /nfs/dbraw/zinc/16/04/35/563160435.db2.gz RGTBUDDKMXJWFJ-UHFFFAOYSA-N -1 0 438.434 3.196 1 30 IGEFRM Cc1n[nH]c([N-]N=C2C(=O)CCCC2=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000084742653 563179306 /nfs/dbraw/zinc/17/93/06/563179306.db2.gz LFSMEDRFIIVTQY-WCWDXBQESA-N -1 0 434.460 3.021 1 30 IGEFRM C=C(C)[C@@H](O)Cc1cc(-c2oc3cc([O-])c(OC)c(OC)c3c(=O)c2O)ccc1OC ZINC000014648368 291352304 /nfs/dbraw/zinc/35/23/04/291352304.db2.gz VSIPYJYMDXQPCZ-AWEZNQCLSA-N -1 0 428.437 3.377 1 30 biogenic,in-vitro IGEFRM O=C1C=C(Nc2ccc(I)cc2)C(=O)c2[n-]c(-c3ccccn3)nc21 ZINC000003588222 562936614 /nfs/dbraw/zinc/93/66/14/562936614.db2.gz LLASGVDFXCKODS-UHFFFAOYSA-N -1 0 442.216 3.451 1 30 IGEFRM COc1ccccc1-c1cc(-c2cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1 ZINC000013488181 562989672 /nfs/dbraw/zinc/98/96/72/562989672.db2.gz DPRJAJBHZRWRCZ-FQEVSTJZSA-N -1 0 446.463 3.042 1 30 IGEFRM COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)[O-])s2)cc1 ZINC000013778442 563006021 /nfs/dbraw/zinc/00/60/21/563006021.db2.gz LHTMZOJLNGMCKG-HXUWFJFHSA-N -1 0 441.530 3.131 1 30 IGEFRM C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-] ZINC000029472852 563080757 /nfs/dbraw/zinc/08/07/57/563080757.db2.gz ZWYUEFIHPSYMKL-ZXNZYJFHSA-N -1 0 446.613 3.162 1 30 IGEFRM Cc1c(N2CCC3=C(C2)C(=O)[C@@H](C)CS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000049775777 563139468 /nfs/dbraw/zinc/13/94/68/563139468.db2.gz RGCGMRSWKLMCFU-NSHDSACASA-N -1 0 439.537 3.341 1 30 IGEFRM CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ncc(Br)nc1C#N ZINC000025963452 563027613 /nfs/dbraw/zinc/02/76/13/563027613.db2.gz IGJDESVBMNYUJM-UHFFFAOYSA-N -1 0 432.303 3.131 1 30 IGEFRM CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000043504458 563120733 /nfs/dbraw/zinc/12/07/33/563120733.db2.gz JENPNPNDDGPOOW-SFTDATJTSA-N -1 0 444.572 3.499 1 30 IGEFRM CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000043504455 563120755 /nfs/dbraw/zinc/12/07/55/563120755.db2.gz JENPNPNDDGPOOW-LEWJYISDSA-N -1 0 444.572 3.499 1 30 IGEFRM CC(=O)S[C@@H]1/C=C\CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O[C@H](C)C[C@H]2O[C@@H]21 ZINC000096902240 563197487 /nfs/dbraw/zinc/19/74/87/563197487.db2.gz QPSQEKVZSZTXIO-KQSVJHIOSA-N -1 0 440.901 3.174 1 30 IGEFRM CCO[C@H]1C2C(=O)C(=C(C)COC(C)=O)C(=O)C(=O)C2[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O ZINC000085508607 291355663 /nfs/dbraw/zinc/35/56/63/291355663.db2.gz LOWYEKXVYIFGTR-MZUGXTAPSA-N -1 0 434.529 3.058 1 30 biogenic,in-vitro IGEFRM CC(=O)OCC(C)=C1C(=O)C2=C(C([O-])=C1OC(C)=O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000044404397 291352531 /nfs/dbraw/zinc/35/25/31/291352531.db2.gz UUVKKHSAZOSIOH-YDGUKXNOSA-N -1 0 444.480 3.062 1 30 biogenic,in-vitro IGEFRM O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 ZINC000013862421 563012997 /nfs/dbraw/zinc/01/29/97/563012997.db2.gz WYTXTYOLYMMDCW-NRFANRHFSA-N -1 0 449.484 3.256 1 30 IGEFRM CC1(C)CC=C(c2cc(C3CN=C(NC#N)NC3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1 ZINC000053293441 563141733 /nfs/dbraw/zinc/14/17/33/563141733.db2.gz NHJHHPBWTWRHSF-UHFFFAOYSA-N -1 0 442.527 3.241 1 30 IGEFRM CC(C)(C)N1C(=O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)[O-])cc2S1(=O)=O ZINC000073195569 563169862 /nfs/dbraw/zinc/16/98/62/563169862.db2.gz OFHUFGUYCYOMLO-UHFFFAOYSA-N -1 0 447.896 3.146 1 30 IGEFRM N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(N2CCNC2=O)cc1 ZINC000095583865 563188412 /nfs/dbraw/zinc/18/84/12/563188412.db2.gz SSQIKMPOULUHRN-UHFFFAOYSA-N -1 0 441.494 3.137 1 30 IGEFRM C=C(c1ccc(OCCc2ccccc2)c(OC)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758409 563004719 /nfs/dbraw/zinc/00/47/19/563004719.db2.gz OAQJMDPTQVJPML-YYDVJCTNSA-N -1 0 425.481 3.093 1 30 IGEFRM Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCC(=O)[O-])cccc43)cnc2n1 ZINC000028467956 563055401 /nfs/dbraw/zinc/05/54/01/563055401.db2.gz KOMMMDLJBSKWOZ-UHFFFAOYSA-N -1 0 449.474 3.233 1 30 IGEFRM Cc1cc(S(=O)([O-])=NC(=O)Nc2nc(C)c(C(F)(F)F)s2)sc1CCO ZINC000045336087 563131482 /nfs/dbraw/zinc/13/14/82/563131482.db2.gz ZKVIJKYNMDZJOU-UHFFFAOYSA-N -1 0 429.467 3.090 1 30 IGEFRM C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccccc1OS(=O)(=O)[O-])c1ccc(=O)[nH]c1C2 ZINC000045358445 563132918 /nfs/dbraw/zinc/13/29/18/563132918.db2.gz ZQFPPNIMVJIVRI-QECMQFKJSA-N -1 0 426.494 3.340 1 30 IGEFRM CCOC(=O)C(=O)N([O-])[C@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028102507 563050628 /nfs/dbraw/zinc/05/06/28/563050628.db2.gz WZZZDJOZLZXXLP-GOSISDBHSA-N -1 0 447.491 3.377 1 30 IGEFRM Cc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)c3ccccc3)ccc2Cl)n1 ZINC000073292155 563171848 /nfs/dbraw/zinc/17/18/48/563171848.db2.gz RAWIORSHZVQATC-UHFFFAOYSA-N -1 0 445.888 3.406 1 30 IGEFRM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccccc1OC ZINC000061715023 521523010 /nfs/dbraw/zinc/52/30/10/521523010.db2.gz MGIYTZWSQVRRQJ-IJCFDHGGSA-N -1 0 427.482 3.374 1 30 IGEFRM O=C([O-])[C@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000013739925 563002932 /nfs/dbraw/zinc/00/29/32/563002932.db2.gz NOMQSLQBBZOVCN-SFTDATJTSA-N -1 0 436.533 3.070 1 30 IGEFRM CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])CCCC1 ZINC000027207053 563040789 /nfs/dbraw/zinc/04/07/89/563040789.db2.gz IDLWKPJGMGTZRW-PMACEKPBSA-N -1 0 442.581 3.335 1 30 IGEFRM COc1cc2ccc(C(C)(C)C)nc2c(N(C)CCCNC(=O)N[C@H](CS)C(=O)[O-])c1 ZINC000028639708 563060071 /nfs/dbraw/zinc/06/00/71/563060071.db2.gz AOJQHTCYCIEZQI-MRXNPFEDSA-N -1 0 448.589 3.049 1 30 IGEFRM CC(=O)Nc1cccc(Nc2nc3c(C#N)cnn3c(Nc3cccc(C(=O)[O-])c3)n2)c1 ZINC000028707992 563062200 /nfs/dbraw/zinc/06/22/00/563062200.db2.gz WIMLQBKEOCFBQG-UHFFFAOYSA-N -1 0 428.412 3.140 1 30 IGEFRM COc1cc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc(OC)c1OC ZINC000029038268 563071700 /nfs/dbraw/zinc/07/17/00/563071700.db2.gz GIMNBOSMWMPIMA-RYWLNDRFSA-N -1 0 443.481 3.026 1 30 IGEFRM N#Cc1c(=O)[n-]c(-c2cccc(Nc3ccc(=O)[nH]n3)c2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000029063817 563073742 /nfs/dbraw/zinc/07/37/42/563073742.db2.gz WERCQFXLDAOFJK-UHFFFAOYSA-N -1 0 426.392 3.316 1 30 IGEFRM CSc1ccc(C#CC[C@]2(S(=O)(=O)c3ccc(F)cc3)SC(=O)[N-]C2=O)cc1 ZINC000038991788 563098615 /nfs/dbraw/zinc/09/86/15/563098615.db2.gz ASSPJNMNZPTGSI-LJQANCHMSA-N -1 0 435.523 3.442 1 30 IGEFRM O=C1c2nc[n-]c2C(=O)C(Nc2cccc(I)c2)=C1Br ZINC000027109060 563039985 /nfs/dbraw/zinc/03/99/85/563039985.db2.gz WSFSYZDRUDVEBJ-UHFFFAOYSA-N -1 0 444.026 3.112 1 30 IGEFRM CCCCCCCCc1ccc(-c2c[nH]c([C@@]([NH3+])(CO)COP(=O)([O-])[O-])n2)cc1 ZINC000038149364 563096522 /nfs/dbraw/zinc/09/65/22/563096522.db2.gz VGOZVXOZNXFWTL-HXUWFJFHSA-N -1 0 425.466 3.235 1 30 IGEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc2ccccc2s1 ZINC000040767057 563106687 /nfs/dbraw/zinc/10/66/87/563106687.db2.gz YUVHRJGMRKUWCF-IAGOWNOFSA-N -1 0 442.562 3.132 1 30 IGEFRM CO/N=C1/CCC[C@@H]([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)[O-])C1 ZINC000029568228 563082825 /nfs/dbraw/zinc/08/28/25/563082825.db2.gz RUILUWMFIHGOHD-ZWESYISCSA-N -1 0 446.525 3.286 1 30 IGEFRM Cc1c(N2CCC3=C(C2)C(=O)CCS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000049777003 563139471 /nfs/dbraw/zinc/13/94/71/563139471.db2.gz FMWKYUYZYMHDGP-UHFFFAOYSA-N -1 0 425.510 3.095 1 30 IGEFRM CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H]1CCCCNC1=O)C(=O)[O-] ZINC000066157244 563159711 /nfs/dbraw/zinc/15/97/11/563159711.db2.gz WKCKFJLMIHBBDN-RBUKOAKNSA-N -1 0 439.597 3.042 1 30 IGEFRM C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC)C(=O)[O-])cc1 ZINC000025965055 563027657 /nfs/dbraw/zinc/02/76/57/563027657.db2.gz GPDKHMRCUGYLOD-JOCHJYFZSA-N -1 0 446.507 3.267 1 30 IGEFRM CCOC(=O)C(=O)N([O-])[C@@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028102502 563050644 /nfs/dbraw/zinc/05/06/44/563050644.db2.gz WZZZDJOZLZXXLP-SFHVURJKSA-N -1 0 447.491 3.377 1 30 IGEFRM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCCC1)CC(C)(C)CC2 ZINC000028565400 563057957 /nfs/dbraw/zinc/05/79/57/563057957.db2.gz QKCHSOZJMGUIFH-UHFFFAOYSA-N -1 0 429.564 3.106 1 30 IGEFRM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCCCC1)CC(C)(C)CC2 ZINC000028565543 563058070 /nfs/dbraw/zinc/05/80/70/563058070.db2.gz WFPZCINJLCGRPA-UHFFFAOYSA-N -1 0 443.591 3.496 1 30 IGEFRM CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000029205584 563076426 /nfs/dbraw/zinc/07/64/26/563076426.db2.gz XVVMJLPANUUUSP-ROTLSHHCSA-N -1 0 431.370 3.319 1 30 IGEFRM CCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 ZINC000043018196 563117007 /nfs/dbraw/zinc/11/70/07/563117007.db2.gz FVDUTEQWHZKCNM-UHFFFAOYSA-N -1 0 446.916 3.155 1 30 IGEFRM Cc1c(N2CCC3=C(C2)/C(=N/O)CCS3)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000049775586 563139420 /nfs/dbraw/zinc/13/94/20/563139420.db2.gz DKYAXLCBIGJBIF-JJIBRWJFSA-N -1 0 440.525 3.357 1 30 IGEFRM O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000026640884 563034359 /nfs/dbraw/zinc/03/43/59/563034359.db2.gz DCYXSVHFPQZDLY-XMMPIXPASA-N -1 0 429.497 3.260 1 30 IGEFRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000040951497 563113990 /nfs/dbraw/zinc/11/39/90/563113990.db2.gz CGGUJOHFSCOJKD-NRFANRHFSA-N -1 0 433.430 3.389 1 30 IGEFRM C[C@H]1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C1=O ZINC000049055195 563137172 /nfs/dbraw/zinc/13/71/72/563137172.db2.gz AGQQNOVBAXTRNP-NSHDSACASA-N -1 0 425.510 3.033 1 30 IGEFRM CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1C(=O)C=C[C@@H]1C=C[C@@H](O)COc1ccccc1 ZINC000028768609 563064217 /nfs/dbraw/zinc/06/42/17/563064217.db2.gz JDZNOIPPHXAZSX-UUEOMHPZSA-N -1 0 447.553 3.387 1 30 IGEFRM CCCCCCCCc1ccc(-c2c[nH]c([C@]([NH3+])(CO)COP(=O)([O-])[O-])n2)cc1 ZINC000038149365 563096514 /nfs/dbraw/zinc/09/65/14/563096514.db2.gz VGOZVXOZNXFWTL-FQEVSTJZSA-N -1 0 425.466 3.235 1 30 IGEFRM Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000045261261 563127796 /nfs/dbraw/zinc/12/77/96/563127796.db2.gz UUAPMCXJUMDCQL-WNAAXNPUSA-N -1 0 446.463 3.310 1 30 IGEFRM N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])c(F)c2)Cc2ccccn2)cc1 ZINC000049035568 563136327 /nfs/dbraw/zinc/13/63/27/563136327.db2.gz TWLRSAQVTSBRJJ-UHFFFAOYSA-N -1 0 425.441 3.182 1 30 IGEFRM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(CN2CCC2)cc1F ZINC000095585809 563189046 /nfs/dbraw/zinc/18/90/46/563189046.db2.gz DMYYAUUOPYFLIZ-UHFFFAOYSA-N -1 0 445.501 3.348 1 30 IGEFRM C=C(C)[C@@H](O)Cc1cc(-c2oc3cc([O-])c(OC)c(O)c3c(=O)c2OC)ccc1OC ZINC000014648364 291351844 /nfs/dbraw/zinc/35/18/44/291351844.db2.gz OGMCIFBUEIOLEZ-AWEZNQCLSA-N -1 0 428.437 3.377 1 30 biogenic,in-vitro IGEFRM COc1ccccc1-c1cc(-c2cccc(NC(=O)[C@H](O)CCC(=O)[O-])c2)c(C#N)c(N)n1 ZINC000013488182 562989702 /nfs/dbraw/zinc/98/97/02/562989702.db2.gz DPRJAJBHZRWRCZ-HXUWFJFHSA-N -1 0 446.463 3.042 1 30 IGEFRM CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccc3ccccc32)C(=O)[O-])CCCC1 ZINC000027208436 563040855 /nfs/dbraw/zinc/04/08/55/563040855.db2.gz KSOASEWBNJYDOA-PMACEKPBSA-N -1 0 442.581 3.335 1 30 IGEFRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000040951499 563114020 /nfs/dbraw/zinc/11/40/20/563114020.db2.gz CGGUJOHFSCOJKD-OAQYLSRUSA-N -1 0 433.430 3.389 1 30 IGEFRM