smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H]1CCN(O)C1=O)c1cnc(I)c(O)c1 ZINC001298424790 866113232 /nfs/dbraw/zinc/11/32/32/866113232.db2.gz GIBCHZDFSNWZHL-ZCFIWIBFSA-N 0 2 363.111 0.112 10 30 FCEELN N#Cc1cc(F)c(S(=O)(=O)N2CCC[C@H](c3nc(=O)[nH][nH]3)C2)c(F)c1 ZINC000289060729 489039561 /nfs/dbraw/zinc/03/95/61/489039561.db2.gz YUOSQHLBZJGRIT-VIFPVBQESA-N 0 2 369.353 0.816 10 30 FCEELN CSc1[nH]c(=O)c(C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)cc1C#N ZINC000427987205 489632178 /nfs/dbraw/zinc/63/21/78/489632178.db2.gz JZBFXVAEYJZDEA-UHFFFAOYSA-N 0 2 372.410 0.603 10 30 FCEELN COC(=O)C[C@@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C(=O)OC ZINC000479803256 490125148 /nfs/dbraw/zinc/12/51/48/490125148.db2.gz LFJIBMQXSVWCHI-SECBINFHSA-N 0 2 353.356 0.215 10 30 FCEELN Cn1c[nH+]cc1[C@@H]1CN(S(=O)(=O)c2ccsc2C#N)C[C@H]1C(=O)[O-] ZINC000593275316 546964777 /nfs/dbraw/zinc/96/47/77/546964777.db2.gz XFMUOLPZOIBAQO-NXEZZACHSA-N 0 2 366.424 0.842 10 30 FCEELN C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N(CCC)[C@H]1c1c[nH+]cn1C ZINC000796794114 669126856 /nfs/dbraw/zinc/12/68/56/669126856.db2.gz XTTQKBCANQSXMV-IUODEOHRSA-N 0 2 368.459 0.742 10 30 FCEELN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@H](O)[C@@H](O)C3)cc2[nH]c1=S ZINC000827625649 669584682 /nfs/dbraw/zinc/58/46/82/669584682.db2.gz WTMGIKLKXHXBSX-KGLIPLIRSA-N 0 2 361.423 0.439 10 30 FCEELN Cc1cc(C#N)c(=O)[n-]c1C(=O)NC[C@]1(CO)COCC2(CCC2)[N@H+]1C ZINC001167214553 1168451926 /nfs/dbraw/zinc/45/19/26/1168451926.db2.gz LBBPOWVWXHGBEY-SFHVURJKSA-N 0 2 360.414 0.313 10 30 FCEELN Cc1cc(C#N)c(=O)[n-]c1C(=O)NC[C@]1(CO)COCC2(CCC2)[N@@H+]1C ZINC001167214553 1168451932 /nfs/dbraw/zinc/45/19/32/1168451932.db2.gz LBBPOWVWXHGBEY-SFHVURJKSA-N 0 2 360.414 0.313 10 30 FCEELN C[C@@H](C#N)C(=O)NC[C@H]1CC[C@@H](NC(=O)c2cn[nH]c2-c2cnn(C)c2)C1 ZINC001489903088 1209144558 /nfs/dbraw/zinc/14/45/58/1209144558.db2.gz QSVHPVKIPGNCTI-SGMGOOAPSA-N 0 2 369.429 0.985 10 30 FCEELN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)Cn1c(=O)[nH]c2ccccc2c1=O ZINC000122670500 1210091576 /nfs/dbraw/zinc/09/15/76/1210091576.db2.gz VEABVUKGEVTEPF-NSHDSACASA-N 0 2 351.322 0.015 10 30 FCEELN CC(C)(C)OC(=O)N1CC2(C1)CC[C@@H](Cn1c(=O)[nH]cc(C#N)c1=O)O2 ZINC000849925137 1245419151 /nfs/dbraw/zinc/41/91/51/1245419151.db2.gz SSLHLDILQXTLIV-LBPRGKRZSA-N 0 2 362.386 0.577 10 30 FCEELN C=CCn1cccc1C(=O)N1C[C@@H](O)[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001512970298 1264778720 /nfs/dbraw/zinc/77/87/20/1264778720.db2.gz DFBIFXQFEKVGJZ-JLLWLGSASA-N 0 2 363.311 0.876 10 30 FCEELN C=CCn1cccc1C(=O)N1C[C@@H](O)[C@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001512970298 1264778725 /nfs/dbraw/zinc/77/87/25/1264778725.db2.gz DFBIFXQFEKVGJZ-JLLWLGSASA-N 0 2 363.311 0.876 10 30 FCEELN C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCN(c2cnn(C)c2)CC1 ZINC001339210332 1268187007 /nfs/dbraw/zinc/18/70/07/1268187007.db2.gz HKWDWCFFEDSEDI-UHFFFAOYSA-N 0 2 374.840 0.963 10 30 FCEELN C=CCn1c(=O)c2ccc(C(=O)NCCOCCCO)cc2[nH]c1=S ZINC001341806511 1269219342 /nfs/dbraw/zinc/21/93/42/1269219342.db2.gz RWYXDPUJAPHVIR-UHFFFAOYSA-N 0 2 363.439 1.000 10 30 FCEELN CS(=O)(=O)Cc1nnc(CNC(=O)[C@@H]2C[C@H]2c2cccc(C#N)c2)[nH]1 ZINC001639377491 1282780083 /nfs/dbraw/zinc/78/00/83/1282780083.db2.gz ZGZBSDITMNFYID-QWHCGFSZSA-N 0 2 359.411 0.641 10 30 FCEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 ZINC001617461937 1289843798 /nfs/dbraw/zinc/84/37/98/1289843798.db2.gz QQKACYSNOWFART-UHFFFAOYSA-N 0 2 370.369 0.275 10 30 FCEELN C=CCOCCCC(=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@@H]1O ZINC001739611858 1290241187 /nfs/dbraw/zinc/24/11/87/1290241187.db2.gz BKCCJQAIXNBEQG-JFGNBEQYSA-N 0 2 356.316 0.558 10 30 FCEELN C=CCOCCCC(=O)N[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)C[C@@H]1O ZINC001739611858 1290241195 /nfs/dbraw/zinc/24/11/95/1290241195.db2.gz BKCCJQAIXNBEQG-JFGNBEQYSA-N 0 2 356.316 0.558 10 30 FCEELN CC(C)(C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1)c1ccc(C#N)cc1 ZINC001647783406 1291075499 /nfs/dbraw/zinc/07/54/99/1291075499.db2.gz RFYXSLAPISHKCN-UHFFFAOYSA-N 0 2 361.427 0.815 10 30 FCEELN C=CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 ZINC001651194824 1291205800 /nfs/dbraw/zinc/20/58/00/1291205800.db2.gz LDAMVHJZXCKTMQ-UHFFFAOYSA-N 0 2 352.376 0.152 10 30 FCEELN C#CCOCCC(=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1OC ZINC001281833031 863795561 /nfs/dbraw/zinc/79/55/61/863795561.db2.gz WKZZHXJCELCQOY-CKYFFXLPSA-N 0 2 354.300 0.269 10 30 FCEELN C#CCOCCC(=O)N[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)C[C@H]1OC ZINC001281833031 863795565 /nfs/dbraw/zinc/79/55/65/863795565.db2.gz WKZZHXJCELCQOY-CKYFFXLPSA-N 0 2 354.300 0.269 10 30 FCEELN C[NH+]1CCN(CCNC(=O)N2CC[C@H]3OCC[N@@H+](C)[C@H]3C2)CC1(C)C ZINC000328876003 488946221 /nfs/dbraw/zinc/94/62/21/488946221.db2.gz KAEKWCGPFIBTDC-JKSUJKDBSA-N 0 2 353.511 0.331 10 30 FCEELN CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2CCO[C@@H]3CCC[C@H]32)nn1 ZINC000329737747 489031416 /nfs/dbraw/zinc/03/14/16/489031416.db2.gz MKHDSKAGBDGIDV-KBUPBQIOSA-N 0 2 351.407 0.532 10 30 FCEELN CCCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)NCc1cccc(C#N)c1 ZINC000502651783 490714767 /nfs/dbraw/zinc/71/47/67/490714767.db2.gz IVFVPCCSNKXCMA-UHFFFAOYSA-N 0 2 363.399 0.355 10 30 FCEELN Cc1conc1NS(=O)(=O)CCCS(=O)(=O)N1CC(CC#N)C1 ZINC000595963603 491966107 /nfs/dbraw/zinc/96/61/07/491966107.db2.gz ALEKOWYWRONDIY-UHFFFAOYSA-N 0 2 362.433 0.290 10 30 FCEELN C=CC[C@@H]1CC[N@H+](CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)C1 ZINC000625705645 492866070 /nfs/dbraw/zinc/86/60/70/492866070.db2.gz WRLMGCIHNFNQKN-OAHLLOKOSA-N 0 2 369.473 0.910 10 30 FCEELN CO[C@H](CS(=O)(=O)Nc1nc2n(c1C#N)CCS2)[C@@H]1CCOC1 ZINC000594726596 547004224 /nfs/dbraw/zinc/00/42/24/547004224.db2.gz NONQJSZBYVRFGL-MWLCHTKSSA-N 0 2 358.445 0.654 10 30 FCEELN C#C[C@H](CO)NS(=O)(=O)N=[S@](=O)(c1ccccc1)C(F)(F)F ZINC000916055971 666989544 /nfs/dbraw/zinc/98/95/44/666989544.db2.gz DTOIXZBSURVARV-BTKVJGODSA-N 0 2 356.347 0.862 10 30 FCEELN COCCCn1c(=O)c2ccc(C(=O)N[C@@H](C#N)CO)cc2[nH]c1=S ZINC000854872070 671612351 /nfs/dbraw/zinc/61/23/51/671612351.db2.gz DQMFQFUWRCTJRD-NSHDSACASA-N 0 2 362.411 0.336 10 30 FCEELN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCC(=O)NC3=O)cc2[nH]c1=S ZINC000772699556 1200880592 /nfs/dbraw/zinc/88/05/92/1200880592.db2.gz AUEPYPCWNTWRGE-NSHDSACASA-N 0 2 372.406 0.406 10 30 FCEELN Cc1ccccc1C(=O)NC1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001184847444 1206473670 /nfs/dbraw/zinc/47/36/70/1206473670.db2.gz ILOJGIQQVKJYGF-UHFFFAOYSA-N 0 2 367.409 0.653 10 30 FCEELN Cc1ccnc2[nH]c([C@H](C#N)C(=O)Cn3cnc4c(cnn4C)c3=O)nc21 ZINC000750722313 1219978586 /nfs/dbraw/zinc/97/85/86/1219978586.db2.gz BUYKUBQGFNZELV-SNVBAGLBSA-N 0 2 362.353 0.586 10 30 FCEELN Cn1c(=O)[nH]c(N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c1=O ZINC001472708454 1261482670 /nfs/dbraw/zinc/48/26/70/1261482670.db2.gz PCIDOCSHUWZQSP-UHFFFAOYSA-N 0 2 371.353 0.901 10 30 FCEELN C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCCN(CC)C(=O)C1 ZINC001339209772 1268185826 /nfs/dbraw/zinc/18/58/26/1268185826.db2.gz FBMMTCHSAVZNGM-UHFFFAOYSA-N 0 2 350.814 0.961 10 30 FCEELN CS(=O)(=O)Cc1nnc(CNC(=O)c2ccc(C#N)c(Cl)c2)[nH]1 ZINC001558551550 1269110226 /nfs/dbraw/zinc/11/02/26/1269110226.db2.gz OAODXFIBBFPXJI-UHFFFAOYSA-N 0 2 353.791 0.804 10 30 FCEELN C=C[C@@H]1OCC[C@H]1C(=O)N1CC(CCO)(NC(=O)C(F)C(F)(F)F)C1 ZINC001571885545 1269971345 /nfs/dbraw/zinc/97/13/45/1269971345.db2.gz JEFSFFBBIYDMEY-OUAUKWLOSA-N 0 2 368.327 0.558 10 30 FCEELN C=C[C@@H]1OCC[C@H]1C(=O)N1CC(CCO)(NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001571885545 1269971353 /nfs/dbraw/zinc/97/13/53/1269971353.db2.gz JEFSFFBBIYDMEY-OUAUKWLOSA-N 0 2 368.327 0.558 10 30 FCEELN COc1nsc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)c1Br ZINC001642986564 1283052150 /nfs/dbraw/zinc/05/21/50/1283052150.db2.gz TUDNNBLWIXFYOE-UHFFFAOYSA-N 0 2 372.204 0.785 10 30 FCEELN C=CCCOCC(=O)N1C[C@@H](NC(=O)C(F)C(F)(F)F)[C@H](OC)C1 ZINC001683239949 1283904644 /nfs/dbraw/zinc/90/46/44/1283904644.db2.gz WDIFLZAKMIYWAP-CKYFFXLPSA-N 0 2 356.316 0.822 10 30 FCEELN C=CCCOCC(=O)N1C[C@@H](NC(=O)[C@@H](F)C(F)(F)F)[C@H](OC)C1 ZINC001683239949 1283904653 /nfs/dbraw/zinc/90/46/53/1283904653.db2.gz WDIFLZAKMIYWAP-CKYFFXLPSA-N 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