smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(N)=CC(=O)N1CCc2ccccc2C1 ZINC000217750654 181186236 /nfs/dbraw/zinc/18/62/36/181186236.db2.gz QBJLKWNASRKGCG-UHFFFAOYSA-N 0 0 217.272 0.897 40 70 BCIBRN Cc1ccc(CC(=O)N2CCOCC2)c(N)c1 ZINC000217779223 385892592 /nfs/dbraw/zinc/89/25/92/385892592.db2.gz JEBCUJUQJKWQEN-UHFFFAOYSA-N 0 0 234.299 0.979 40 70 BCIBRN COC(=O)c1ccc(C[C@H]2CNC(=O)OC2)o1 ZINC000218691218 386357559 /nfs/dbraw/zinc/35/75/59/386357559.db2.gz VDIDRAJEDGMKNP-ZETCQYMHSA-N 0 0 239.227 0.965 40 70 BCIBRN CS(=O)(=O)c1ncncc1C(F)(F)F ZINC000218729457 386516728 /nfs/dbraw/zinc/51/67/28/386516728.db2.gz WZUPCTSPGRAMRV-UHFFFAOYSA-N 0 0 226.179 0.899 40 70 BCIBRN Cn1nnnc1C(=O)NC1CCCCC1 ZINC000218734228 388392375 /nfs/dbraw/zinc/39/23/75/388392375.db2.gz BNGABPVZIGUBPM-UHFFFAOYSA-N 0 0 209.253 0.273 40 70 BCIBRN CNC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217669190 173283655 /nfs/dbraw/zinc/28/36/55/173283655.db2.gz YLKGLSVZNCFKOC-UHFFFAOYSA-N 0 0 224.260 0.575 40 70 BCIBRN COC(=O)c1c(C)c(C)cn1S(C)(=O)=O ZINC000217899378 398324455 /nfs/dbraw/zinc/32/44/55/398324455.db2.gz JDKTTYKXQCYUKY-UHFFFAOYSA-N 0 0 231.273 0.699 40 70 BCIBRN CC(=O)Nc1cccc(NC(=O)C=C(N)N)c1 ZINC000217752713 188355828 /nfs/dbraw/zinc/35/58/28/188355828.db2.gz ORMMKPRBZHTBMA-UHFFFAOYSA-N 0 0 234.259 0.910 40 70 BCIBRN NC(=O)COc1ccc(/C=C\[N+](=O)[O-])cc1 ZINC000218260236 388579819 /nfs/dbraw/zinc/57/98/19/388579819.db2.gz QFLIVBUMCSSWFE-WAYWQWQTSA-N 0 0 222.200 0.798 40 70 BCIBRN COC(=O)c1ccc(NC(=O)C=C(N)N)cc1 ZINC000217748691 173882834 /nfs/dbraw/zinc/88/28/34/173882834.db2.gz OAUFMAOLJLQQBA-UHFFFAOYSA-N 0 0 235.243 0.738 40 70 BCIBRN CO[C@H]1CC[C@@](CCNC(C)=O)(OC)O1 ZINC000217480601 174893739 /nfs/dbraw/zinc/89/37/39/174893739.db2.gz XYMCHAPFIUTAOE-NXEZZACHSA-N 0 0 217.265 0.638 40 70 BCIBRN COc1ccc(Cn2c(C)cc(=O)[nH]c2=O)cc1 ZINC000218293962 175122616 /nfs/dbraw/zinc/12/26/16/175122616.db2.gz YFIUPXCMAJVUOT-UHFFFAOYSA-N 0 0 246.266 0.902 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1C[C@@H]1CCCO1 ZINC000218294301 188008986 /nfs/dbraw/zinc/00/89/86/188008986.db2.gz JSBKYRKHUPQNEK-QMMMGPOBSA-N 0 0 210.233 0.024 40 70 BCIBRN NC(=O)Cc1c(N)n[nH]c1-c1ccccc1 ZINC000217814960 181246701 /nfs/dbraw/zinc/24/67/01/181246701.db2.gz JTDKXAGIKKFTTD-UHFFFAOYSA-N 0 0 216.244 0.687 40 70 BCIBRN COc1cc(N)c(CC(=O)N(C)C)cc1OC ZINC000217669307 385890791 /nfs/dbraw/zinc/89/07/91/385890791.db2.gz WPHHKZMQIUOORV-UHFFFAOYSA-N 0 0 238.287 0.917 40 70 BCIBRN Cc1ccc(CC(=O)N2CCN(C)CC2)c(N)c1 ZINC000217779577 385892541 /nfs/dbraw/zinc/89/25/41/385892541.db2.gz SAKXRCWMRDVVPP-UHFFFAOYSA-N 0 0 247.342 0.894 40 70 BCIBRN COCCn1cc(NC2=NCCOC2)cn1 ZINC000217807865 388382031 /nfs/dbraw/zinc/38/20/31/388382031.db2.gz OQDZKZRHJNFRFL-UHFFFAOYSA-N 0 0 224.264 0.370 40 70 BCIBRN CO[C@@H]1CC[C@](CCNC(C)=O)(OC)O1 ZINC000217480682 174765690 /nfs/dbraw/zinc/76/56/90/174765690.db2.gz XYMCHAPFIUTAOE-UWVGGRQHSA-N 0 0 217.265 0.638 40 70 BCIBRN Cc1cc(C)n(-c2nn3cnnc3s2)n1 ZINC000216755849 177921628 /nfs/dbraw/zinc/92/16/28/177921628.db2.gz HYSKGLGHROADIT-UHFFFAOYSA-N 0 0 220.261 0.988 40 70 BCIBRN CC(=O)Nc1ccc(NC(=O)C=C(N)N)cc1 ZINC000217749046 188008142 /nfs/dbraw/zinc/00/81/42/188008142.db2.gz HLUVFTAKIQEIAA-UHFFFAOYSA-N 0 0 234.259 0.910 40 70 BCIBRN NC(N)=CC(=O)NCCc1ccccc1 ZINC000217741180 181186639 /nfs/dbraw/zinc/18/66/39/181186639.db2.gz GFEZOQXUOBSJNG-UHFFFAOYSA-N 0 0 205.261 0.671 40 70 BCIBRN Nn1cnnc1SCc1cccnc1 ZINC000216861097 181823463 /nfs/dbraw/zinc/82/34/63/181823463.db2.gz CJUGMUAFIDZOJS-UHFFFAOYSA-N 0 0 207.262 0.679 40 70 BCIBRN Cc1ccc(N)c(CC(=O)N2CCN(C)CC2)c1 ZINC000217786020 385893205 /nfs/dbraw/zinc/89/32/05/385893205.db2.gz JZMPWSOBDGFVBG-UHFFFAOYSA-N 0 0 247.342 0.894 40 70 BCIBRN COC(=O)c1ccc(C[C@@H]2CNC(=O)OC2)o1 ZINC000218691147 386356245 /nfs/dbraw/zinc/35/62/45/386356245.db2.gz VDIDRAJEDGMKNP-SSDOTTSWSA-N 0 0 239.227 0.965 40 70 BCIBRN CCOC(=O)c1ccc(=O)n(CCOC)c1C ZINC000218271720 170294368 /nfs/dbraw/zinc/29/43/68/170294368.db2.gz IJPPYBZIAJNOFM-UHFFFAOYSA-N 0 0 239.271 0.980 40 70 BCIBRN Cc1ccc(CNC(=O)C=C(N)N)cc1 ZINC000217740441 385890567 /nfs/dbraw/zinc/89/05/67/385890567.db2.gz JKUJPMXKHOUZBE-UHFFFAOYSA-N 0 0 205.261 0.937 40 70 BCIBRN NC(N)=CC(=O)N1CCN(c2ccccc2)CC1 ZINC000217750106 385891172 /nfs/dbraw/zinc/89/11/72/385891172.db2.gz PYZQFWHBUJNXSC-UHFFFAOYSA-N 0 0 246.314 0.661 40 70 BCIBRN CO[C@H]1CC[C@](CCNC(C)=O)(OC)O1 ZINC000217480759 174894186 /nfs/dbraw/zinc/89/41/86/174894186.db2.gz XYMCHAPFIUTAOE-ZJUUUORDSA-N 0 0 217.265 0.638 40 70 BCIBRN COc1ccc(NC(=O)C=C(N)N)cc1OC ZINC000217747812 175141329 /nfs/dbraw/zinc/14/13/29/175141329.db2.gz MVYMVYHGPOHPNI-UHFFFAOYSA-N 0 0 237.259 0.968 40 70 BCIBRN COc1ccc(NC(=O)C=C(N)N)c(OC)c1 ZINC000217747582 175141969 /nfs/dbraw/zinc/14/19/69/175141969.db2.gz HSLFHEYLQFOIAF-UHFFFAOYSA-N 0 0 237.259 0.968 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1-c1ccccn1 ZINC000218293532 487648150 /nfs/dbraw/zinc/64/81/50/487648150.db2.gz JZGLGGMDFILDKF-UHFFFAOYSA-N 0 0 203.201 0.229 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1Cc1ccccn1 ZINC000218293642 187318987 /nfs/dbraw/zinc/31/89/87/187318987.db2.gz KYQLOQSXHIVKSP-UHFFFAOYSA-N 0 0 217.228 0.288 40 70 BCIBRN CCOC(OCC)[SiH2]c1ccccc1 ZINC000169897842 170316833 /nfs/dbraw/zinc/31/68/33/170316833.db2.gz MJQRNYJJBOGNSW-UHFFFAOYSA-N 0 0 210.349 0.837 40 70 BCIBRN COC(=O)c1ccccc1NC(=O)C=C(N)N ZINC000217748578 385890712 /nfs/dbraw/zinc/89/07/12/385890712.db2.gz AEWGWIUWBZAXNA-UHFFFAOYSA-N 0 0 235.243 0.738 40 70 BCIBRN Cc1ccc(N)c(CC(=O)N2CCOCC2)c1 ZINC000217785646 385892415 /nfs/dbraw/zinc/89/24/15/385892415.db2.gz YKLRYOJMYKACOL-UHFFFAOYSA-N 0 0 234.299 0.979 40 70 BCIBRN COC(=O)c1cccn1S(C)(=O)=O ZINC000217899159 173901222 /nfs/dbraw/zinc/90/12/22/173901222.db2.gz YGYMTUBUZAZTHF-UHFFFAOYSA-N 0 0 203.219 0.082 40 70 BCIBRN COCCNC(=O)Cc1cc(C)ccc1N ZINC000217784180 174322212 /nfs/dbraw/zinc/32/22/12/174322212.db2.gz XQQWZDVJGXVAGB-UHFFFAOYSA-N 0 0 222.288 0.882 40 70 BCIBRN COc1ccccc1NC(=O)C=C(N)N ZINC000217746804 187319032 /nfs/dbraw/zinc/31/90/32/187319032.db2.gz HHTJZKHMUYAFST-UHFFFAOYSA-N 0 0 207.233 0.960 40 70 BCIBRN NC(N)=CC(=O)NCc1ccc(F)cc1 ZINC000217755208 181186802 /nfs/dbraw/zinc/18/68/02/181186802.db2.gz FNMJZLIRRCCRTE-UHFFFAOYSA-N 0 0 209.224 0.768 40 70 BCIBRN CCNC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217669409 170070288 /nfs/dbraw/zinc/07/02/88/170070288.db2.gz KLBSRPZAYPHTPU-UHFFFAOYSA-N 0 0 238.287 0.965 40 70 BCIBRN COc1ccccc1CNC(=O)C=C(N)N ZINC000217751083 175328822 /nfs/dbraw/zinc/32/88/22/175328822.db2.gz PVHRFWHDUNACIY-UHFFFAOYSA-N 0 0 221.260 0.637 40 70 BCIBRN O=C(NC1CC1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000217954899 182098813 /nfs/dbraw/zinc/09/88/13/182098813.db2.gz KJEQRTFQPFJODI-AOOOYVTPSA-N 0 0 249.318 0.758 40 70 BCIBRN CN(C)C(=O)Cc1c(N)n[nH]c1C1CC1 ZINC000217814452 172375341 /nfs/dbraw/zinc/37/53/41/172375341.db2.gz ASJZUFYUTXJPOI-UHFFFAOYSA-N 0 0 208.265 0.500 40 70 BCIBRN COCCCc1cc(=O)[nH]c(CCOC)n1 ZINC000217786466 174265581 /nfs/dbraw/zinc/26/55/81/174265581.db2.gz PSWBDJVJRFBEJJ-UHFFFAOYSA-N 0 0 226.276 0.950 40 70 BCIBRN COCCCc1cc(=O)[nH]c(COC)n1 ZINC000217786160 174265710 /nfs/dbraw/zinc/26/57/10/174265710.db2.gz IXEPLAQCSDDISI-UHFFFAOYSA-N 0 0 212.249 0.908 40 70 BCIBRN COCCNC(=O)Cc1ccc(C)cc1N ZINC000217777715 174322358 /nfs/dbraw/zinc/32/23/58/174322358.db2.gz QTOHXSSOUMOJHS-UHFFFAOYSA-N 0 0 222.288 0.882 40 70 BCIBRN COc1cc(N)c(CC(N)=O)cc1OC ZINC000217669052 174996357 /nfs/dbraw/zinc/99/63/57/174996357.db2.gz HDXJMWBBOYFYEZ-UHFFFAOYSA-N 0 0 210.233 0.314 40 70 BCIBRN COc1ccc(CCNC(=O)C=C(N)N)cc1 ZINC000217741301 188179478 /nfs/dbraw/zinc/17/94/78/188179478.db2.gz HDXMBRMXUFUAAW-UHFFFAOYSA-N 0 0 235.287 0.680 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1Cc1ccncc1 ZINC000218293813 487648000 /nfs/dbraw/zinc/64/80/00/487648000.db2.gz NZDDLNPPCXLUMI-UHFFFAOYSA-N 0 0 217.228 0.288 40 70 BCIBRN COc1ccc(OC)c(NC(=O)C=C(N)N)c1 ZINC000217747697 188179031 /nfs/dbraw/zinc/17/90/31/188179031.db2.gz LFPHNZAMNYAZBG-UHFFFAOYSA-N 0 0 237.259 0.968 40 70 BCIBRN NC(=O)Cc1c(N)n[nH]c1-c1cccs1 ZINC000217815633 181246356 /nfs/dbraw/zinc/24/63/56/181246356.db2.gz ITTQUNHGLYSHKB-UHFFFAOYSA-N 0 0 222.273 0.748 40 70 BCIBRN CNC(=O)Cc1c(N)n[nH]c1-c1ccccc1 ZINC000217815077 173283887 /nfs/dbraw/zinc/28/38/87/173283887.db2.gz WRHOWSFPFSUPDX-UHFFFAOYSA-N 0 0 230.271 0.947 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1Cc1cccnc1 ZINC000218293717 487648552 /nfs/dbraw/zinc/64/85/52/487648552.db2.gz LXTGHVAZEZVSDZ-UHFFFAOYSA-N 0 0 217.228 0.288 40 70 BCIBRN CN(Cc1ccccc1)C(=O)C=C(N)N ZINC000217749311 385890413 /nfs/dbraw/zinc/89/04/13/385890413.db2.gz BOKAYAZUVWTXRW-UHFFFAOYSA-N 0 0 205.261 0.971 40 70 BCIBRN CC(C)OCCCNC(=O)C=C(N)N ZINC000217750976 167218635 /nfs/dbraw/zinc/21/86/35/167218635.db2.gz PQHMBRLKFXULOY-UHFFFAOYSA-N 0 0 201.270 0.244 40 70 BCIBRN CCOC(=O)c1cc(S(C)(=O)=O)cn1C ZINC000217753565 170292825 /nfs/dbraw/zinc/29/28/25/170292825.db2.gz TUMLQIYQCGLRNB-UHFFFAOYSA-N 0 0 231.273 0.605 40 70 BCIBRN NC(N)=CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000217748031 181186565 /nfs/dbraw/zinc/18/65/65/181186565.db2.gz LUVKYDGVFDRCCL-UHFFFAOYSA-N 0 0 235.243 0.722 40 70 BCIBRN O=C1[C@H]2[C@@H](C(=O)N1CCO)[C@@H]1C=C[C@H]2[C@H]2C[C@H]21 ZINC000217607808 385888679 /nfs/dbraw/zinc/88/86/79/385888679.db2.gz DWSQTEFCPONJIZ-MXULBQIISA-N 0 0 233.267 0.032 40 70 BCIBRN COc1ccc(CNC(=O)C=C(N)N)cc1 ZINC000217740845 175104352 /nfs/dbraw/zinc/10/43/52/175104352.db2.gz KNAAINXXQXFNMG-UHFFFAOYSA-N 0 0 221.260 0.637 40 70 BCIBRN Cc1[nH]nc(N)c1CC(=O)N1CCCC1 ZINC000217814650 388381457 /nfs/dbraw/zinc/38/14/57/388381457.db2.gz PKRUAUTWJLCTJQ-UHFFFAOYSA-N 0 0 208.265 0.465 40 70 BCIBRN CCOC(=O)c1cc(S(=O)(=O)CC)cn1C ZINC000217753686 170293364 /nfs/dbraw/zinc/29/33/64/170293364.db2.gz AEKSOJQNEIZYOK-UHFFFAOYSA-N 0 0 245.300 0.995 40 70 BCIBRN NC(N)=CC(=O)NCc1ccc2c(c1)OCO2 ZINC000217750760 181186913 /nfs/dbraw/zinc/18/69/13/181186913.db2.gz XFMOTYXYXQDEGZ-UHFFFAOYSA-N 0 0 235.243 0.358 40 70 BCIBRN NC(N)=CC(=O)Nc1ccc2c(c1)OCO2 ZINC000217747921 181186934 /nfs/dbraw/zinc/18/69/34/181186934.db2.gz SPKCXHNCCRJXEB-UHFFFAOYSA-N 0 0 221.216 0.680 40 70 BCIBRN COc1cccc(NC(=O)C=C(N)N)c1 ZINC000217746923 385890744 /nfs/dbraw/zinc/89/07/44/385890744.db2.gz HAYQCEXJIDWIDL-UHFFFAOYSA-N 0 0 207.233 0.960 40 70 BCIBRN Cc1[nH]nc(N)c1CC(=O)N1CCCCC1 ZINC000217814744 388381489 /nfs/dbraw/zinc/38/14/89/388381489.db2.gz IGOYISJXJTZJPQ-UHFFFAOYSA-N 0 0 222.292 0.855 40 70 BCIBRN COC(=O)c1c(C)ccn1S(C)(=O)=O ZINC000217899278 388382494 /nfs/dbraw/zinc/38/24/94/388382494.db2.gz DEDIMIXLSJAEKK-UHFFFAOYSA-N 0 0 217.246 0.391 40 70 BCIBRN Cc1cc(=O)[nH]c(=O)n1C[C@H]1CCCO1 ZINC000218294351 256848210 /nfs/dbraw/zinc/84/82/10/256848210.db2.gz JSBKYRKHUPQNEK-MRVPVSSYSA-N 0 0 210.233 0.024 40 70 BCIBRN CCOC(=O)C1CCN(C(=O)C=C(N)N)CC1 ZINC000217749722 170192725 /nfs/dbraw/zinc/19/27/25/170192725.db2.gz BOLVZFSWOWKMNB-UHFFFAOYSA-N 0 0 241.291 0.114 40 70 BCIBRN CNS(=O)(=O)c1cc(OC)c(OC)cc1N ZINC000217675786 173408568 /nfs/dbraw/zinc/40/85/68/173408568.db2.gz OUFBYKADPMTTFB-UHFFFAOYSA-N 0 0 246.288 0.194 40 70 BCIBRN NNc1nn2c(nnc2C(F)F)s1 ZINC000216931293 387685491 /nfs/dbraw/zinc/68/54/91/387685491.db2.gz VYYZOBULANFVFW-UHFFFAOYSA-N 0 0 206.181 0.409 40 70 BCIBRN CO[C@@H]1CC[C@@](CCNC(C)=O)(OC)O1 ZINC000217480511 388374138 /nfs/dbraw/zinc/37/41/38/388374138.db2.gz XYMCHAPFIUTAOE-VHSXEESVSA-N 0 0 217.265 0.638 40 70 BCIBRN COc1ccc(NC(=O)C=C(N)N)cc1 ZINC000217747034 175141379 /nfs/dbraw/zinc/14/13/79/175141379.db2.gz XHZNKRLZDBPCJP-UHFFFAOYSA-N 0 0 207.233 0.960 40 70 BCIBRN