smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1ccc(N2CCOCC2)cc1)c1nnc(C(C)(C)C)n1CCCO[C@H]1CCOC1 ZINC001298315692 1064190580 /nfs/dbraw/zinc/19/05/80/1064190580.db2.gz ZPWRXFFUGOWSBS-QFIPXVFZSA-N 0 0 457.619 3.244 20 10 JGCDRN CN(Cc1ccccc1O)c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1CCOCC(F)F ZINC001298364303 1064220516 /nfs/dbraw/zinc/22/05/16/1064220516.db2.gz YEGSPNGRMFZSOE-QGZVFWFLSA-N 0 0 497.543 3.210 20 10 JGCDRN CN(Cc1ccccc1O)c1nnc(CN2CCCC2=O)n1CC1=CCN(C(=O)OC(C)(C)C)CC1 ZINC001298364992 1064221234 /nfs/dbraw/zinc/22/12/34/1064221234.db2.gz LYLCBPJNFIBZSP-UHFFFAOYSA-N 0 0 496.612 3.310 20 10 JGCDRN CN(Cc1ccccc1O)c1nnc([C@H]2CCCO2)n1CC[C@H](N1CCOCC1)C(F)(F)F ZINC001298365714 1064221824 /nfs/dbraw/zinc/22/18/24/1064221824.db2.gz ZOKIKVSJICZYFD-MOPGFXCFSA-N 0 0 469.508 3.125 20 10 JGCDRN CC(C)(CO)CCNC(=O)CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC001298529248 1064294579 /nfs/dbraw/zinc/29/45/79/1064294579.db2.gz SZVIIVUQMNNNDS-NTEUORMPSA-N 0 0 457.415 3.175 20 10 JGCDRN Cc1cc(C=O)c(C)n1-c1cc(C(=O)N(CCN2CCOCC2)[C@@H]2CCSC2)ccc1C ZINC001298699856 1064503587 /nfs/dbraw/zinc/50/35/87/1064503587.db2.gz OKKUSQSVPFWCNO-HSZRJFAPSA-N 0 0 455.624 3.495 20 10 JGCDRN C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1c(-c2ccccn2)nc2ccccn21 ZINC001298829954 1064633915 /nfs/dbraw/zinc/63/39/15/1064633915.db2.gz MGYCANGETQMILP-AWEZNQCLSA-N 0 0 455.927 3.355 20 10 JGCDRN COc1ccc(N2CC[C@H](CNC(=O)c3ccn(CCCNC(=O)OC(C)(C)C)n3)C2)cc1 ZINC001299769323 1064966429 /nfs/dbraw/zinc/96/64/29/1064966429.db2.gz LMOUZPWBBQNOFV-GOSISDBHSA-N 0 0 457.575 3.063 20 10 JGCDRN COc1cc(NCCCNC(=O)c2cc(C)n(-c3ccc(Br)cn3)c2C)ncn1 ZINC001299786773 1064984170 /nfs/dbraw/zinc/98/41/70/1064984170.db2.gz DHLOFMGKYPVRHM-UHFFFAOYSA-N 0 0 459.348 3.282 20 10 JGCDRN CS(=O)(=O)Cc1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000746388365 1065310503 /nfs/dbraw/zinc/31/05/03/1065310503.db2.gz OWCMMMBLZSWIKF-UHFFFAOYSA-N 0 0 464.455 3.167 20 10 JGCDRN C[C@H](OC(=O)COc1ccc([N+](=O)[O-])c(F)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000746606530 1065353354 /nfs/dbraw/zinc/35/33/54/1065353354.db2.gz QPDUOLYXJYZTOC-ZDUSSCGKSA-N 0 0 492.415 3.459 20 10 JGCDRN COC[C@@H](C)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@@](C)(C(N)=O)C1 ZINC001300955743 1065760295 /nfs/dbraw/zinc/76/02/95/1065760295.db2.gz FSFQNFQLYNBTMX-SSOJOUAXSA-N 0 0 450.587 3.337 20 10 JGCDRN COC[C@H](F)Cn1c(-c2ccc(Cl)nc2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001301048963 1065897212 /nfs/dbraw/zinc/89/72/12/1065897212.db2.gz RFDCOOJHTJOCCI-LJQANCHMSA-N 0 0 474.968 3.451 20 10 JGCDRN COCC1(C)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCSc2nccs2)CC1 ZINC001301097031 1065944245 /nfs/dbraw/zinc/94/42/45/1065944245.db2.gz OCEJOAYKJOSJSZ-INIZCTEOSA-N 0 0 485.701 3.072 20 10 JGCDRN COC[C@@H]1CN(c2nnc(-c3ccc(Cl)nc3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H](C)O1 ZINC001301367284 1066160840 /nfs/dbraw/zinc/16/08/40/1066160840.db2.gz CKCQSYYSXQYIQR-QAPCUYQASA-N 0 0 474.968 3.487 20 10 JGCDRN COC[C@H]1CN(c2nnc(-c3ccc(Cl)nc3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H](C)O1 ZINC001301367282 1066160849 /nfs/dbraw/zinc/16/08/49/1066160849.db2.gz CKCQSYYSXQYIQR-CRAIPNDOSA-N 0 0 474.968 3.487 20 10 JGCDRN COCC[C@](C)(O)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1C[C@@H](C)O[C@H](COC)C1 ZINC001301436784 1066238179 /nfs/dbraw/zinc/23/81/79/1066238179.db2.gz CKMUYNXYFWGUMV-CGHRXAFASA-N 0 0 497.640 3.380 20 10 JGCDRN COCC[C@](C)(O)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCCOCC1 ZINC001301437599 1066239439 /nfs/dbraw/zinc/23/94/39/1066239439.db2.gz JYPJYKSIRXCCBQ-VWLOTQADSA-N 0 0 453.587 3.367 20 10 JGCDRN COCC[C@@](C)(O)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N(C)[C@@H]1CCOC1 ZINC001301437770 1066239660 /nfs/dbraw/zinc/23/96/60/1066239660.db2.gz MHJOVXDSCLLXRR-PXDATVDWSA-N 0 0 453.587 3.365 20 10 JGCDRN COCCNS(=O)(=O)c1cccc(NC(=O)c2ccccc2-n2c(C)cc(C=O)c2C)c1 ZINC001301957381 1066262450 /nfs/dbraw/zinc/26/24/50/1066262450.db2.gz CSCXPEDVRKUJDE-UHFFFAOYSA-N 0 0 455.536 3.084 20 10 JGCDRN COCCO[C@H](C)c1nnc(N2C[C@H](C)O[C@@]3(CCCOC3)C2)n1Cc1ccc(N(C)C)cc1C ZINC001301992014 1066314343 /nfs/dbraw/zinc/31/43/43/1066314343.db2.gz WTXRETHDCCBOER-UZINWLIJSA-N 0 0 487.645 3.199 20 10 JGCDRN COCC[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2CCCSc2nccs2)C1 ZINC001301498989 1066325513 /nfs/dbraw/zinc/32/55/13/1066325513.db2.gz HIMOFPXRRFCGGM-INIZCTEOSA-N 0 0 450.634 3.016 20 10 JGCDRN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCC[C@H](n2ccnn2)CC1 ZINC001301582935 1066418564 /nfs/dbraw/zinc/41/85/64/1066418564.db2.gz KERJDCGRPKPQTM-SKQHNDAPSA-N 0 0 459.572 3.262 20 10 JGCDRN COCCO[C@H](C)c1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1Cc1ncccc1C ZINC001302079932 1066495525 /nfs/dbraw/zinc/49/55/25/1066495525.db2.gz AYDDTUAGAUBHCI-LJQANCHMSA-N 0 0 484.576 3.228 20 10 JGCDRN COCCO[C@@H](C)c1nnc(N2CCO[C@H](c3ccco3)C2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001302110246 1066548805 /nfs/dbraw/zinc/54/88/05/1066548805.db2.gz XCSTWKGYUSMARH-JTSKRJEESA-N 0 0 473.549 3.426 20 10 JGCDRN COCCO[C@H](C)c1nnc(N2C[C@@H]3[C@H](OC)CC[C@@H]3C2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001302117489 1066557087 /nfs/dbraw/zinc/55/70/87/1066557087.db2.gz CNPWUXNVZZTZTR-NSAZKJPHSA-N 0 0 461.582 3.117 20 10 JGCDRN COCCO[C@H]1CCCN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001302149052 1066599194 /nfs/dbraw/zinc/59/91/94/1066599194.db2.gz ACFGQLXNKSQNLS-SIKLNZKXSA-N 0 0 461.582 3.405 20 10 JGCDRN COCCO[C@H]1CCCN(c2nnc(Cc3ccncc3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001302159948 1066617252 /nfs/dbraw/zinc/61/72/52/1066617252.db2.gz WHESAPYCEUDONE-DEOSSOPVSA-N 0 0 464.614 3.318 20 10 JGCDRN COCCN(CC(C)C)c1nnc(-c2cc(C)n(-c3ccccc3)c2C)n1Cc1nnn(C)n1 ZINC001301763450 1066703105 /nfs/dbraw/zinc/70/31/05/1066703105.db2.gz ZGWWRGZCZTUBMM-UHFFFAOYSA-N 0 0 463.590 3.033 20 10 JGCDRN CC(=O)NC[C@H]1CCCN(c2nnc(-c3cccnc3)n2CCCSc2nccs2)C1 ZINC001301856636 1066838233 /nfs/dbraw/zinc/83/82/33/1066838233.db2.gz HGEDRBFFAYOPPW-QGZVFWFLSA-N 0 0 457.629 3.332 20 10 JGCDRN CC(=O)NCC1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001301878574 1066882246 /nfs/dbraw/zinc/88/22/46/1066882246.db2.gz CTUYMMYLAZQWRD-MHZLTWQESA-N 0 0 498.672 3.094 20 10 JGCDRN CC(=O)NC[C@@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC(F)(F)F)CCO1 ZINC001301897960 1066921832 /nfs/dbraw/zinc/92/18/32/1066921832.db2.gz AMTRDZOSELPZPL-LJQANCHMSA-N 0 0 476.503 3.256 20 10 JGCDRN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(C[C@@H]3CCCS3(=O)=O)CC2)c1 ZINC001301922874 1066956698 /nfs/dbraw/zinc/95/66/98/1066956698.db2.gz KYJCBYTVGNQNJK-IBGZPJMESA-N 0 0 450.004 3.083 20 10 JGCDRN CC(C)=CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)Cc1ccc(N2CCCC2)cc1 ZINC001302372810 1066960269 /nfs/dbraw/zinc/96/02/69/1066960269.db2.gz JAGITTQVPGAASF-IBGZPJMESA-N 0 0 460.648 3.481 20 10 JGCDRN CS(=O)(=O)NC[C@H]1CCCN(c2nnc(-c3ccccc3)n2CCCSc2nccs2)C1 ZINC001302490020 1067091327 /nfs/dbraw/zinc/09/13/27/1067091327.db2.gz XHIBVCPRVIKVGR-QGZVFWFLSA-N 0 0 492.696 3.350 20 10 JGCDRN CSC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)Cc1ccc(N2CCCC2)cc1 ZINC001302514018 1067129534 /nfs/dbraw/zinc/12/95/34/1067129534.db2.gz VABVCONSDMPVOK-KRWDZBQOSA-N 0 0 480.704 3.267 20 10 JGCDRN Cc1cc(C)cc(OCc2nnc(N3CC[C@H](C(N)=O)C3)n2CCCSc2nccs2)c1 ZINC001304173801 1067221588 /nfs/dbraw/zinc/22/15/88/1067221588.db2.gz FOKDXBUPUMFEHA-KRWDZBQOSA-N 0 0 472.640 3.424 20 10 JGCDRN Cc1cc(C)cc(OCc2nnc(N3CC[C@@H](C(N)=O)C3)n2CCCSc2nccs2)c1 ZINC001304173802 1067221602 /nfs/dbraw/zinc/22/16/02/1067221602.db2.gz FOKDXBUPUMFEHA-QGZVFWFLSA-N 0 0 472.640 3.424 20 10 JGCDRN Cc1cc(-c2nnc(N(C)CCS(C)(=O)=O)n2C[C@@H]2CCC[C@@H](O)C2)c(C)n1-c1ccccc1 ZINC001304191885 1067242147 /nfs/dbraw/zinc/24/21/47/1067242147.db2.gz IFYVHIKINCBWLV-IFMALSPDSA-N 0 0 485.654 3.385 20 10 JGCDRN Cc1cc(-c2nnc(N(C)CCN3CCOCC3)n2CCC(=O)NC(C)C)c(C)n1-c1ccccc1 ZINC001304191985 1067242588 /nfs/dbraw/zinc/24/25/88/1067242588.db2.gz IYFFXBMDRADRDJ-UHFFFAOYSA-N 0 0 493.656 3.036 20 10 JGCDRN Cc1cc(-c2nnc(N3CCC(OCC(N)=O)CC3)n2CC(C)C)c(C)n1-c1ccccc1 ZINC001304195675 1067245397 /nfs/dbraw/zinc/24/53/97/1067245397.db2.gz OGKQLTPJLYGOEV-UHFFFAOYSA-N 0 0 450.587 3.479 20 10 JGCDRN Cc1cc(-c2nnc(N3CCOC(C)(C)C3)n2CCC(=O)N(C)C)c(C)n1-c1ccccc1 ZINC001304197233 1067246921 /nfs/dbraw/zinc/24/69/21/1067246921.db2.gz RBTYMAANHVUSBQ-UHFFFAOYSA-N 0 0 450.587 3.446 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(CC(C)C)C(C)C ZINC001304236385 1067274564 /nfs/dbraw/zinc/27/45/64/1067274564.db2.gz CZRLSEKEKJADJW-SFHVURJKSA-N 0 0 450.653 3.182 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)Cc1cccs1 ZINC001304236575 1067275030 /nfs/dbraw/zinc/27/50/30/1067275030.db2.gz JNCMTBXOBNJZGY-MRXNPFEDSA-N 0 0 462.645 3.009 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c([C@H]2CCC(=O)N2)nnc1N(C)Cc1cc(Cl)ccn1 ZINC001304237987 1067276166 /nfs/dbraw/zinc/27/61/66/1067276166.db2.gz IXASKOPYLKQJSM-HXUWFJFHSA-N 0 0 453.978 3.337 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c(-c2ccc(Cl)nc2)nnc1N(C)CCCS(C)(=O)=O ZINC001304238548 1067276510 /nfs/dbraw/zinc/27/65/10/1067276510.db2.gz UIMAKIFDZPKPTK-UHFFFAOYSA-N 0 0 477.034 3.287 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](C(F)(F)F)C1 ZINC001304238052 1067276722 /nfs/dbraw/zinc/27/67/22/1067276722.db2.gz JOTRFQUATQDSKT-WMZOPIPTSA-N 0 0 450.509 3.431 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c(-c2cnccn2)nnc1N1CCC[C@H](CNC(=O)C(C)C)C1 ZINC001304238960 1067277042 /nfs/dbraw/zinc/27/70/42/1067277042.db2.gz ZSFCHZJYZNLSFU-HXUWFJFHSA-N 0 0 476.629 3.146 20 10 JGCDRN Cc1cc(N(C)C)ccc1Cn1c([C@H]2CCCO2)nnc1N1CCC(CC(=O)N(C)C)CC1 ZINC001304239800 1067277676 /nfs/dbraw/zinc/27/76/76/1067277676.db2.gz CRTFSXOQIWHPLP-JOCHJYFZSA-N 0 0 454.619 3.247 20 10 JGCDRN Cc1ccc(-c2nnc(N3CCC[C@H](S(C)(=O)=O)C3)n2Cc2ccc(N(C)C)cc2C)o1 ZINC001304316011 1067363764 /nfs/dbraw/zinc/36/37/64/1067363764.db2.gz IHPZDCKGYURLQW-FQEVSTJZSA-N 0 0 457.600 3.283 20 10 JGCDRN C[C@@H]1CCC(=O)CN1C(=O)CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC001304336666 1067382309 /nfs/dbraw/zinc/38/23/09/1067382309.db2.gz ZKHGCYOIYGBTRK-OXFWXOROSA-N 0 0 453.383 3.230 20 10 JGCDRN CC(C)Cc1nnc(N2CCCN(CC(F)(F)F)CC2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001302937959 1067510997 /nfs/dbraw/zinc/51/09/97/1067510997.db2.gz NKBADHWIEHQHCV-UHFFFAOYSA-N 0 0 480.579 3.436 20 10 JGCDRN Cc1cccc(-c2nnc(N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)n2Cc2ccc3c(c2)CCCN3C)n1 ZINC001304448489 1067530413 /nfs/dbraw/zinc/53/04/13/1067530413.db2.gz DNWATCXEQGAITO-OALUTQOASA-N 0 0 482.654 3.337 20 10 JGCDRN Cc1cccc(-c2nnc(N(C)[C@H](C)[C@H](C)S(C)(=O)=O)n2Cc2ccc(N(C)C)cc2C)n1 ZINC001304450344 1067531787 /nfs/dbraw/zinc/53/17/87/1067531787.db2.gz UQKVTHSOXUVAMA-MOPGFXCFSA-N 0 0 470.643 3.329 20 10 JGCDRN Cc1cccc(-c2nnc(N(C)CCN3CCOCC3)n2CCCSc2nccs2)n1 ZINC001304460006 1067539472 /nfs/dbraw/zinc/53/94/72/1067539472.db2.gz NDAUZXJOYYOPHB-UHFFFAOYSA-N 0 0 459.645 3.056 20 10 JGCDRN CC(C)CCN(C)c1nnc(CN2CCCC2=O)n1Cc1ccc(N2CCSCC2)cc1 ZINC001303054473 1067594061 /nfs/dbraw/zinc/59/40/61/1067594061.db2.gz 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