smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNc1ccc(N)cc1C(=O)N(C)C ZINC000217678928 169295028 /nfs/dbraw/zinc/29/50/28/169295028.db2.gz PIYJYSZUFYBTIQ-UHFFFAOYSA-N 0 0 221.304 1.793 40 70 BDIBRN CCN(CC)C(=O)Cc1ccc(C)cc1N ZINC000217777021 385892714 /nfs/dbraw/zinc/89/27/14/385892714.db2.gz OISFDSGCQRVHDX-UHFFFAOYSA-N 0 0 220.316 1.988 40 70 BDIBRN CCc1cc(=O)[nH]c(C2(COC)CC2)n1 ZINC000217796927 388381447 /nfs/dbraw/zinc/38/14/47/388381447.db2.gz GGFXWTHZBOKARV-UHFFFAOYSA-N 0 0 208.261 1.423 40 70 BDIBRN C[C@H](NC(=O)C=C(N)N)c1ccc(F)cc1 ZINC000217755838 176789764 /nfs/dbraw/zinc/78/97/64/176789764.db2.gz WGLBLWUTOLKVRK-ZETCQYMHSA-N 0 0 223.251 1.329 40 70 BDIBRN CCOC(=O)c1ccc(Cn2cc(N)cn2)o1 ZINC000217805632 170296170 /nfs/dbraw/zinc/29/61/70/170296170.db2.gz MNSJJFWRGDFACX-UHFFFAOYSA-N 0 0 235.243 1.283 40 70 BDIBRN COCCOC(=O)Cc1cc(C)ccc1N ZINC000217782535 174343524 /nfs/dbraw/zinc/34/35/24/174343524.db2.gz FMXIPFAHWZHMJB-UHFFFAOYSA-N 0 0 223.272 1.309 40 70 BDIBRN Cc1ccc(CC(=O)NC[C@@H]2CCCO2)c(N)c1 ZINC000217780098 188008212 /nfs/dbraw/zinc/00/82/12/188008212.db2.gz XBYVGHYQEOVMDY-LBPRGKRZSA-N 0 0 248.326 1.415 40 70 BDIBRN Cc1ccc(C)c(NC(=O)C=C(N)N)c1 ZINC000217742546 188008323 /nfs/dbraw/zinc/00/83/23/188008323.db2.gz TUUGZNQVVOJVTJ-UHFFFAOYSA-N 0 0 205.261 1.568 40 70 BDIBRN O=c1oc2c(cn[nH]c2=O)n1Cc1ccccc1 ZINC000217722228 188008898 /nfs/dbraw/zinc/00/88/98/188008898.db2.gz CHOIPXJWJKQUIG-UHFFFAOYSA-N 0 0 243.222 1.138 40 70 BDIBRN NC(N)=CC(=O)Nc1ccc(F)c(F)c1 ZINC000217755432 181186145 /nfs/dbraw/zinc/18/61/45/181186145.db2.gz VGZDFLHTQRATLR-UHFFFAOYSA-N 0 0 213.187 1.229 40 70 BDIBRN COC[C@@H](C)OC(=O)Cc1cc(C)ccc1N ZINC000217782214 385891977 /nfs/dbraw/zinc/89/19/77/385891977.db2.gz NAZNPQPVYFRQLJ-SNVBAGLBSA-N 0 0 237.299 1.698 40 70 BDIBRN COC[C@H](C)OC(=O)Cc1ccc(C)cc1N ZINC000217776055 385893180 /nfs/dbraw/zinc/89/31/80/385893180.db2.gz WFAHTZPZLKIGHW-JTQLQIEISA-N 0 0 237.299 1.698 40 70 BDIBRN COCCn1cc(NC2=NCCCC2)cn1 ZINC000217806600 388381640 /nfs/dbraw/zinc/38/16/40/388381640.db2.gz TYAXQGRBMVVJJM-UHFFFAOYSA-N 0 0 222.292 1.524 40 70 BDIBRN Cc1cc(CO)c(C)n1C[C@H]1CCCO1 ZINC000161236701 178045725 /nfs/dbraw/zinc/04/57/25/178045725.db2.gz XLAOBJSRHCQPLM-GFCCVEGCSA-N 0 0 209.289 1.776 40 70 BDIBRN Cc1cc(=O)[nH]c(=O)n1Cc1ccc(F)cc1 ZINC000218293893 188008264 /nfs/dbraw/zinc/00/82/64/188008264.db2.gz QLDOZLPBJDUMCY-UHFFFAOYSA-N 0 0 234.230 1.032 40 70 BDIBRN CC(C)Cn1cc(NC2=NCCOC2)cn1 ZINC000217807561 188008440 /nfs/dbraw/zinc/00/84/40/188008440.db2.gz QHRNJFMXLQOTFZ-UHFFFAOYSA-N 0 0 222.292 1.380 40 70 BDIBRN NC(N)=CC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000217746512 181186600 /nfs/dbraw/zinc/18/66/00/181186600.db2.gz ZZKYNLZXMUZCKH-UHFFFAOYSA-N 0 0 245.204 1.970 40 70 BDIBRN CC[C@@H](C)Oc1ccc(C(N)=O)cc1OC ZINC000216882453 387033326 /nfs/dbraw/zinc/03/33/26/387033326.db2.gz LLVDWQIJDPRSKT-MRVPVSSYSA-N 0 0 223.272 1.971 40 70 BDIBRN COCCn1nc(C)c(NC2=NCCC2)c1C ZINC000217804432 388382215 /nfs/dbraw/zinc/38/22/15/388382215.db2.gz XZNIQRSDTSNCFM-UHFFFAOYSA-N 0 0 236.319 1.751 40 70 BDIBRN CCOC(=O)c1ncc(C(F)(F)F)cn1 ZINC000218730662 170307395 /nfs/dbraw/zinc/30/73/95/170307395.db2.gz HTIPMKIBUMUXIQ-UHFFFAOYSA-N 0 0 220.150 1.672 40 70 BDIBRN NC(N)=CC(=O)N[C@H]1CCCc2ccccc21 ZINC000217754785 181186299 /nfs/dbraw/zinc/18/62/99/181186299.db2.gz RRISWYQOQOKGLR-NSHDSACASA-N 0 0 231.299 1.506 40 70 BDIBRN CCOC(=O)c1ccc(NC(=O)C=C(N)N)cc1 ZINC000217748809 170296419 /nfs/dbraw/zinc/29/64/19/170296419.db2.gz WFQUAFUAUJZOSE-UHFFFAOYSA-N 0 0 249.270 1.128 40 70 BDIBRN COC(=N)c1ncc(C(F)(F)F)cn1 ZINC000218730275 173494182 /nfs/dbraw/zinc/49/41/82/173494182.db2.gz OTZTWDXLFHZAMY-UHFFFAOYSA-N 0 0 205.139 1.467 40 70 BDIBRN COC(=O)c1ccc2nnn(C(C)C)c2c1 ZINC000218255506 173891240 /nfs/dbraw/zinc/89/12/40/173891240.db2.gz CGHDYNYDZCATTG-UHFFFAOYSA-N 0 0 219.244 1.799 40 70 BDIBRN COC(=O)c1ncncc1C(F)(F)F ZINC000218731115 173917558 /nfs/dbraw/zinc/91/75/58/173917558.db2.gz CZBDYGZEJWAHCS-UHFFFAOYSA-N 0 0 206.123 1.282 40 70 BDIBRN COc1ccc(S(=O)(=O)Cl)cc1C#N ZINC000104534193 264834414 /nfs/dbraw/zinc/83/44/14/264834414.db2.gz OWODRNNKFCAJHP-UHFFFAOYSA-N 0 0 231.660 1.494 40 70 BDIBRN Cc1ccc(NC(=O)C=C(N)N)c(C)c1 ZINC000217742421 178722251 /nfs/dbraw/zinc/72/22/51/178722251.db2.gz QASKXCRTMFRTLS-UHFFFAOYSA-N 0 0 205.261 1.568 40 70 BDIBRN C[C@H](CCc1ccccc1)NC(=O)C=C(N)N ZINC000217753222 385893238 /nfs/dbraw/zinc/89/32/38/385893238.db2.gz TWWPPHNCISJSBG-SNVBAGLBSA-N 0 0 233.315 1.450 40 70 BDIBRN Cc1cc(C)n(-c2nn3c(C)nnc3s2)n1 ZINC000216755913 386800276 /nfs/dbraw/zinc/80/02/76/386800276.db2.gz WWAXBDABUHQDSA-UHFFFAOYSA-N 0 0 234.288 1.297 40 70 BDIBRN FCCn1cc(NC2=NCCCC2)cn1 ZINC000217806294 388382091 /nfs/dbraw/zinc/38/20/91/388382091.db2.gz IJTHUDKNWYBXOI-UHFFFAOYSA-N 0 0 210.256 1.847 40 70 BDIBRN CNC(=O)Cc1c(N)n[nH]c1-c1cccs1 ZINC000217815729 173283658 /nfs/dbraw/zinc/28/36/58/173283658.db2.gz LGGKQXRVDCHPKZ-UHFFFAOYSA-N 0 0 236.300 1.009 40 70 BDIBRN CNC(=O)c1ccc2c(c1)CC[C@H](C)N2 ZINC000217515459 173311523 /nfs/dbraw/zinc/31/15/23/173311523.db2.gz GSZQCLWYTWHZAV-QMMMGPOBSA-N 0 0 204.273 1.793 40 70 BDIBRN COc1ccccc1[C@H](C)NC(=O)C=C(N)N ZINC000217754574 175350537 /nfs/dbraw/zinc/35/05/37/175350537.db2.gz ZROZXFUVAZRWRX-QMMMGPOBSA-N 0 0 235.287 1.198 40 70 BDIBRN COc1cc2c(c3c1OCO3)C=NCC2 ZINC000216749639 368361987 /nfs/dbraw/zinc/36/19/87/368361987.db2.gz YOIMMWWVBDCBTA-UHFFFAOYSA-N 0 0 205.213 1.399 40 70 BDIBRN CC(C)n1cc(C2=NNC(=O)[C@@H]3C[C@H]23)cn1 ZINC000217832930 388383048 /nfs/dbraw/zinc/38/30/48/388383048.db2.gz UYJBWSWEQYCROL-DTWKUNHWSA-N 0 0 218.260 1.774 40 70 BDIBRN CC(C)(C)Nc1ncnc2nccnc21 ZINC000217469634 388570201 /nfs/dbraw/zinc/57/02/01/388570201.db2.gz DAKORCQDLAIKSP-UHFFFAOYSA-N 0 0 203.249 1.630 40 70 BDIBRN CC(C)Sc1nc2c(c(=O)[n-]1)C[N@H+](C)CC2 ZINC000216845211 167339360 /nfs/dbraw/zinc/33/93/60/167339360.db2.gz RFUXIPUZJXVIBU-UHFFFAOYSA-N 0 0 239.344 1.258 40 70 BDIBRN CCOC(=O)c1ccc(=O)n(CC)c1C ZINC000218271249 170294320 /nfs/dbraw/zinc/29/43/20/170294320.db2.gz IITIYHWPBCUFOF-UHFFFAOYSA-N 0 0 209.245 1.353 40 70 BDIBRN COC(=O)c1ccc2nn(C(C)C)nc2c1 ZINC000218253716 487643281 /nfs/dbraw/zinc/64/32/81/487643281.db2.gz XKFHALCQZMZPTM-UHFFFAOYSA-N 0 0 219.244 1.799 40 70 BDIBRN NC(=S)[C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217983288 187319034 /nfs/dbraw/zinc/31/90/34/187319034.db2.gz DZHJYHADSUKCJF-BDAKNGLRSA-N 0 0 241.337 1.135 40 70 BDIBRN Cc1ccc(CC(=O)NCC(C)C)c(N)c1 ZINC000217781240 187319094 /nfs/dbraw/zinc/31/90/94/187319094.db2.gz TZAQQFOTXQGVES-UHFFFAOYSA-N 0 0 220.316 1.892 40 70 BDIBRN Cc1ccc(N)c(CC(=O)NCC(C)C)c1 ZINC000217787702 385891883 /nfs/dbraw/zinc/89/18/83/385891883.db2.gz RCOJKYZYPQXNDA-UHFFFAOYSA-N 0 0 220.316 1.892 40 70 BDIBRN Cc1ccc(N)c(CC(=O)NC2CC2)c1 ZINC000217786218 385892834 /nfs/dbraw/zinc/89/28/34/385892834.db2.gz NQZHUILVLRKIEP-UHFFFAOYSA-N 0 0 204.273 1.398 40 70 BDIBRN COCCOC(=O)Cc1ccc(C)cc1N ZINC000217776269 174343806 /nfs/dbraw/zinc/34/38/06/174343806.db2.gz KTNLSJRLEGNSNB-UHFFFAOYSA-N 0 0 223.272 1.309 40 70 BDIBRN CC(=O)Oc1cc(=O)[nH]c2c(C)cccc12 ZINC000217430730 188179725 /nfs/dbraw/zinc/17/97/25/188179725.db2.gz ISDUEEXDRXJJDH-UHFFFAOYSA-N 0 0 217.224 1.762 40 70 BDIBRN NC(N)=CC(=O)NCc1ccc(Cl)cc1 ZINC000217740637 181186255 /nfs/dbraw/zinc/18/62/55/181186255.db2.gz LJNBBNXMIXQIJQ-UHFFFAOYSA-N 0 0 225.679 1.282 40 70 BDIBRN CCCn1c(C)c(C(=O)OCC)ccc1=O ZINC000218271403 385897170 /nfs/dbraw/zinc/89/71/70/385897170.db2.gz DDDYHTZJYXACFV-UHFFFAOYSA-N 0 0 223.272 1.743 40 70 BDIBRN CCn1cc(C2=NNC(=O)[C@@H]3C[C@H]23)cn1 ZINC000217832585 172158924 /nfs/dbraw/zinc/15/89/24/172158924.db2.gz ITQJIBNGQATVDI-JGVFFNPUSA-N 0 0 204.233 1.213 40 70 BDIBRN CCc1cccc(C)c1NC(=O)C=C(N)N ZINC000217742763 188179052 /nfs/dbraw/zinc/17/90/52/188179052.db2.gz UAYWEKOWKVPNIM-UHFFFAOYSA-N 0 0 219.288 1.822 40 70 BDIBRN CC(C)Cn1cc(C2=NNC(=O)[C@@H]3C[C@H]23)cn1 ZINC000217833308 188179136 /nfs/dbraw/zinc/17/91/36/188179136.db2.gz BTIJETLPYSFUBQ-VHSXEESVSA-N 0 0 232.287 1.849 40 70 BDIBRN CC(C)n1cc(C2=NNC(=O)[C@H]3C[C@@H]23)cn1 ZINC000217832856 388573448 /nfs/dbraw/zinc/57/34/48/388573448.db2.gz UYJBWSWEQYCROL-BDAKNGLRSA-N 0 0 218.260 1.774 40 70 BDIBRN COCC(=O)NCCOc1ccccc1Cl ZINC000159378725 174049860 /nfs/dbraw/zinc/04/98/60/174049860.db2.gz QZSHBGJVVIQLSB-UHFFFAOYSA-N 0 0 243.690 1.481 40 70 BDIBRN COc1ccc(NC(=O)C=C(N)N)cc1Cl ZINC000217748370 175141904 /nfs/dbraw/zinc/14/19/04/175141904.db2.gz ZJPYNUUCBGVQQV-UHFFFAOYSA-N 0 0 241.678 1.613 40 70 BDIBRN NC(N)=CC(=O)Nc1c(F)cccc1F ZINC000217745997 181186870 /nfs/dbraw/zinc/18/68/70/181186870.db2.gz KHFVKQACCOQFDB-UHFFFAOYSA-N 0 0 213.187 1.229 40 70 BDIBRN NC(N)=CC(=O)Nc1ccc(F)c(Cl)c1 ZINC000217746221 181186151 /nfs/dbraw/zinc/18/61/51/181186151.db2.gz RQOJWARBHLFTDP-UHFFFAOYSA-N 0 0 229.642 1.744 40 70 BDIBRN O=C(NC1CC1)c1cccc2c1CCN2 ZINC000217518557 182101207 /nfs/dbraw/zinc/10/12/07/182101207.db2.gz QBTJXNHPQJITDL-UHFFFAOYSA-N 0 0 202.257 1.547 40 70 BDIBRN COc1ccc2ccc(OC)c(C(N)=O)c2c1 ZINC000216825603 175225497 /nfs/dbraw/zinc/22/54/97/175225497.db2.gz OQTMTFUQHZYTPV-UHFFFAOYSA-N 0 0 231.251 1.956 40 70 BDIBRN COc1ccc([C@@H](C)NC(=O)C=C(N)N)cc1 ZINC000217754124 188179815 /nfs/dbraw/zinc/17/98/15/188179815.db2.gz LUCYQUMMSILMAC-MRVPVSSYSA-N 0 0 235.287 1.198 40 70 BDIBRN NC(N)=CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000217746417 181186703 /nfs/dbraw/zinc/18/67/03/181186703.db2.gz NVFMJLAAGWPQFF-UHFFFAOYSA-N 0 0 245.204 1.970 40 70 BDIBRN CS(=O)(=O)NCCOc1ccccc1Cl ZINC000160064418 384381828 /nfs/dbraw/zinc/38/18/28/384381828.db2.gz IVDGGGGRJDWSRK-UHFFFAOYSA-N 0 0 249.719 1.268 40 70 BDIBRN CC(=O)n1c(C)c(C(N)=O)c2ccccc21 ZINC000216948901 385876346 /nfs/dbraw/zinc/87/63/46/385876346.db2.gz KUOFHIIYUFFVPV-UHFFFAOYSA-N 0 0 216.240 1.709 40 70 BDIBRN C[S@@](=O)c1ncncc1C(F)(F)F ZINC000218729278 386516377 /nfs/dbraw/zinc/51/63/77/386516377.db2.gz VQLORTVMMQFMTH-CYBMUJFWSA-N 0 0 210.180 1.233 40 70 BDIBRN COCCCc1cc(=O)[nH]c(C(C)C)n1 ZINC000217785708 174266015 /nfs/dbraw/zinc/26/60/15/174266015.db2.gz IVBMPDZMIPWVGW-UHFFFAOYSA-N 0 0 210.277 1.885 40 70 BDIBRN Cc1cc(CO)c(C)n1C[C@@H]1CCCO1 ZINC000161236606 178045843 /nfs/dbraw/zinc/04/58/43/178045843.db2.gz XLAOBJSRHCQPLM-LBPRGKRZSA-N 0 0 209.289 1.776 40 70 BDIBRN NC(N)=CC(=O)N[C@@H]1CCCc2ccccc21 ZINC000217754699 181186693 /nfs/dbraw/zinc/18/66/93/181186693.db2.gz RRISWYQOQOKGLR-LLVKDONJSA-N 0 0 231.299 1.506 40 70 BDIBRN Cc1ccc(CC(=O)NC(C)C)c(N)c1 ZINC000217777110 385892047 /nfs/dbraw/zinc/89/20/47/385892047.db2.gz JKNDTQWPRWZZDU-UHFFFAOYSA-N 0 0 206.289 1.644 40 70 BDIBRN Cc1ccc(Cn2cc(C3OCCO3)nn2)cc1 ZINC000216748094 398094270 /nfs/dbraw/zinc/09/42/70/398094270.db2.gz GTUKYMFJXRUODI-UHFFFAOYSA-N 0 0 245.282 1.680 40 70 BDIBRN CCC(C)(C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216917596 168293814 /nfs/dbraw/zinc/29/38/14/168293814.db2.gz IVQXOYUZGMIQMC-SNVBAGLBSA-N 0 0 212.337 1.633 40 70 BDIBRN C[S@](=O)c1ncncc1C(F)(F)F ZINC000218729360 177497935 /nfs/dbraw/zinc/49/79/35/177497935.db2.gz VQLORTVMMQFMTH-ZDUSSCGKSA-N 0 0 210.180 1.233 40 70 BDIBRN Cc1cccc(Cn2cc(C3OCCO3)nn2)c1 ZINC000216748032 179108907 /nfs/dbraw/zinc/10/89/07/179108907.db2.gz ZCMLYBJUUQEVST-UHFFFAOYSA-N 0 0 245.282 1.680 40 70 BDIBRN NC(N)=CC(=O)NCc1ccccc1Cl ZINC000217740538 181186609 /nfs/dbraw/zinc/18/66/09/181186609.db2.gz RTNITODFGPMAGB-UHFFFAOYSA-N 0 0 225.679 1.282 40 70 BDIBRN C[C@@H](NC(=O)C=C(N)N)c1ccc(F)cc1 ZINC000217755753 385892737 /nfs/dbraw/zinc/89/27/37/385892737.db2.gz WGLBLWUTOLKVRK-SSDOTTSWSA-N 0 0 223.251 1.329 40 70 BDIBRN COCCn1cc(NC2=NCCCCC2)cn1 ZINC000217813473 388382263 /nfs/dbraw/zinc/38/22/63/388382263.db2.gz CPUMWTWSUPKVEP-UHFFFAOYSA-N 0 0 236.319 1.914 40 70 BDIBRN CC[C@H](C)Oc1ccc(C(N)=O)cc1OC ZINC000216882497 171355878 /nfs/dbraw/zinc/35/58/78/171355878.db2.gz LLVDWQIJDPRSKT-QMMMGPOBSA-N 0 0 223.272 1.971 40 70 BDIBRN CCn1nc2ccc(C(=O)OC)cc2n1 ZINC000218253621 172251461 /nfs/dbraw/zinc/25/14/61/172251461.db2.gz 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