smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CC[C@H](NC(=O)NCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)C1 ZINC001477567576 1069833830 /nfs/dbraw/zinc/83/38/30/1069833830.db2.gz DIXCNQLXHGVGNK-IBGZPJMESA-N 0 3 457.554 1.462 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)N(C)C)cc1 ZINC001479535269 1070163836 /nfs/dbraw/zinc/16/38/36/1070163836.db2.gz RKAUFYWLTBRIOE-PKTZIBPZSA-N 0 3 452.603 1.909 20 10 JDCDHN CN(Cc1ccccc1O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCN1CCC[C@@H]1CO ZINC001503486710 1071802976 /nfs/dbraw/zinc/80/29/76/1071802976.db2.gz BCCKJPZQIUAKIT-WOJBJXKFSA-N 0 3 477.631 1.759 20 10 JDCDHN COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CCN(C4CCOCC4)C[C@@H]3C)CC2)cc1 ZINC001467650397 1068045589 /nfs/dbraw/zinc/04/55/89/1068045589.db2.gz KQCMXPLQTXYLME-DUIUGDAFSA-N 0 3 456.587 1.612 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)NCc2cccc([C@]3(C)NC(=O)NC3=O)c2)N(C)C)cc1 ZINC001468501511 1068300305 /nfs/dbraw/zinc/30/03/05/1068300305.db2.gz BZTJBWPDNFIVQV-YKSBVNFPSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)N(C)C)cc1 ZINC001468528731 1068305137 /nfs/dbraw/zinc/30/51/37/1068305137.db2.gz RURFYGVVNFUZPD-YKSBVNFPSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC001472280674 1068983347 /nfs/dbraw/zinc/98/33/47/1068983347.db2.gz JOFYDKVMUXKTGC-PMACEKPBSA-N 0 3 459.978 1.799 20 10 JDCDHN C[C@H]1CN(C2CCOCC2)CCN1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001478944786 1070070057 /nfs/dbraw/zinc/07/00/57/1070070057.db2.gz IQYZUTRWWVKAEA-SFHVURJKSA-N 0 3 450.605 1.316 20 10 JDCDHN C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC001467793270 1068065602 /nfs/dbraw/zinc/06/56/02/1068065602.db2.gz IMWMOQRCQSEJKZ-HNNXBMFYSA-N 0 3 457.497 1.803 20 10 JDCDHN CN(C)C(=O)[C@H]1CCCN1CCCn1c(C(=O)N2CCCC2)nnc1N(C)Cc1ccccc1O ZINC001503361602 1071577915 /nfs/dbraw/zinc/57/79/15/1071577915.db2.gz XEDLEENEQAJGAY-HXUWFJFHSA-N 0 3 483.617 1.799 20 10 JDCDHN CN(C)CCN1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)CC1=O ZINC001467794134 1068065834 /nfs/dbraw/zinc/06/58/34/1068065834.db2.gz MTWRDZGKTWXIQI-UHFFFAOYSA-N 0 3 457.497 1.457 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)NCc2cccc([C@]3(C)NC(=O)NC3=O)c2)N(C)C)cc1 ZINC001468501510 1068300667 /nfs/dbraw/zinc/30/06/67/1068300667.db2.gz BZTJBWPDNFIVQV-RDPSFJRHSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)N(C)C)cc1 ZINC001468528728 1068305092 /nfs/dbraw/zinc/30/50/92/1068305092.db2.gz RURFYGVVNFUZPD-GBXCKJPGSA-N 0 3 452.559 1.909 20 10 JDCDHN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCCN3CC(C)C)CC2)cc1 ZINC001469900806 1068618357 /nfs/dbraw/zinc/61/83/57/1068618357.db2.gz RBBHETIRXDJMFY-OAQYLSRUSA-N 0 3 452.621 1.384 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)N(C)C)cc1 ZINC001471546680 1068878335 /nfs/dbraw/zinc/87/83/35/1068878335.db2.gz ZSIZTGUZTFVRBN-QFIPXVFZSA-N 0 3 455.607 1.940 20 10 JDCDHN Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001472280573 1068983394 /nfs/dbraw/zinc/98/33/94/1068983394.db2.gz GUKFVBUCEQNAEM-DNVCBOLYSA-N 0 3 450.609 1.189 20 10 JDCDHN COCCN1CC[C@@H](NC(=O)NCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)C1 ZINC001477567577 1069833923 /nfs/dbraw/zinc/83/39/23/1069833923.db2.gz DIXCNQLXHGVGNK-LJQANCHMSA-N 0 3 457.554 1.462 20 10 JDCDHN CN(Cc1ccccc1O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCN1CCC[C@H]1CO ZINC001503486708 1071803051 /nfs/dbraw/zinc/80/30/51/1071803051.db2.gz BCCKJPZQIUAKIT-UXHICEINSA-N 0 3 477.631 1.759 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC001472280677 1068983434 /nfs/dbraw/zinc/98/34/34/1068983434.db2.gz JOFYDKVMUXKTGC-VQTJNVASSA-N 0 3 459.978 1.799 20 10 JDCDHN COc1ccc(N2CCN(CCCNC(=O)NCc3nnc(-c4ccncc4)[nH]3)CC2)cc1 ZINC001477454658 1069825072 /nfs/dbraw/zinc/82/50/72/1069825072.db2.gz UIGIOBRORSZNHC-UHFFFAOYSA-N 0 3 450.547 1.887 20 10 JDCDHN CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001502343963 1070247876 /nfs/dbraw/zinc/24/78/76/1070247876.db2.gz XAVMEZCJWBGOTQ-ICSRJNTNSA-N 0 3 455.607 1.845 20 10 JDCDHN CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001502343961 1070249463 /nfs/dbraw/zinc/24/94/63/1070249463.db2.gz XAVMEZCJWBGOTQ-AZUAARDMSA-N 0 3 455.607 1.845 20 10 JDCDHN COc1ccc(N2CCN(CCCNC(=O)N3CCC[C@H](CN4CCOCC4)C3)CC2)cc1 ZINC001467987592 1068131718 /nfs/dbraw/zinc/13/17/18/1068131718.db2.gz YJEBEYVFJCBTBH-JOCHJYFZSA-N 0 3 459.635 1.961 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)N(C)C)cc1 ZINC001468501509 1068300593 /nfs/dbraw/zinc/30/05/93/1068300593.db2.gz BZTJBWPDNFIVQV-HYBUGGRVSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)N(C)C)cc1 ZINC001479535265 1070163275 /nfs/dbraw/zinc/16/32/75/1070163275.db2.gz RKAUFYWLTBRIOE-DHIUTWEWSA-N 0 3 452.603 1.909 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)N(C)C)cc1 ZINC001479535267 1070163602 /nfs/dbraw/zinc/16/36/02/1070163602.db2.gz RKAUFYWLTBRIOE-GOTSBHOMSA-N 0 3 452.603 1.909 20 10 JDCDHN C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC001467793272 1068065702 /nfs/dbraw/zinc/06/57/02/1068065702.db2.gz IMWMOQRCQSEJKZ-OAHLLOKOSA-N 0 3 457.497 1.803 20 10 JDCDHN CN(C)CCN(CC(=O)N(C)C)C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC001467795902 1068066202 /nfs/dbraw/zinc/06/62/02/1068066202.db2.gz ZDJVQIHYASIUGI-UHFFFAOYSA-N 0 3 459.513 1.703 20 10 JDCDHN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCCN3CC(C)C)CC2)cc1 ZINC001469900805 1068618568 /nfs/dbraw/zinc/61/85/68/1068618568.db2.gz RBBHETIRXDJMFY-NRFANRHFSA-N 0 3 452.621 1.384 20 10 JDCDHN CN(CCO)CCNC(=O)CN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC001471868400 1068921728 /nfs/dbraw/zinc/92/17/28/1068921728.db2.gz YFHKDTRTWMYCDM-GXDHUFHOSA-N 0 3 458.403 1.691 20 10 JDCDHN CN(CCO)CCNC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC001471868401 1068922054 /nfs/dbraw/zinc/92/20/54/1068922054.db2.gz YFHKDTRTWMYCDM-UVTDQMKNSA-N 0 3 458.403 1.691 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)N(C)C)cc1 ZINC001479535271 1070163395 /nfs/dbraw/zinc/16/33/95/1070163395.db2.gz RKAUFYWLTBRIOE-XZOQPEGZSA-N 0 3 452.603 1.909 20 10 JDCDHN CCN1CCN(C[C@@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001502343964 1070248253 /nfs/dbraw/zinc/24/82/53/1070248253.db2.gz XAVMEZCJWBGOTQ-QUCCMNQESA-N 0 3 455.607 1.845 20 10 JDCDHN CN(Cc1ccccc1O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCN1CCC[C@H]1CO ZINC001503486707 1071802891 /nfs/dbraw/zinc/80/28/91/1071802891.db2.gz BCCKJPZQIUAKIT-PMACEKPBSA-N 0 3 477.631 1.759 20 10 JDCDHN COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CCN(C4CCOCC4)C[C@@H]3C)CC2)cc1 ZINC001467650394 1068045239 /nfs/dbraw/zinc/04/52/39/1068045239.db2.gz KQCMXPLQTXYLME-AQWUKCDYSA-N 0 3 456.587 1.612 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)N(C)C)cc1 ZINC001468501508 1068300374 /nfs/dbraw/zinc/30/03/74/1068300374.db2.gz BZTJBWPDNFIVQV-GBXCKJPGSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)N(C)C)cc1 ZINC001468528729 1068305450 /nfs/dbraw/zinc/30/54/50/1068305450.db2.gz RURFYGVVNFUZPD-HYBUGGRVSA-N 0 3 452.559 1.909 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)N(C)C)cc1 ZINC001471546674 1068878369 /nfs/dbraw/zinc/87/83/69/1068878369.db2.gz ZSIZTGUZTFVRBN-JOCHJYFZSA-N 0 3 455.607 1.940 20 10 JDCDHN Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001472280571 1068983444 /nfs/dbraw/zinc/98/34/44/1068983444.db2.gz GUKFVBUCEQNAEM-BEFAXECRSA-N 0 3 450.609 1.189 20 10 JDCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC001472280678 1068983469 /nfs/dbraw/zinc/98/34/69/1068983469.db2.gz JOFYDKVMUXKTGC-WOJBJXKFSA-N 0 3 459.978 1.799 20 10 JDCDHN Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001472280575 1068983576 /nfs/dbraw/zinc/98/35/76/1068983576.db2.gz GUKFVBUCEQNAEM-KXBFYZLASA-N 0 3 450.609 1.189 20 10 JDCDHN CCN1CCN(C[C@@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001502343965 1070248793 /nfs/dbraw/zinc/24/87/93/1070248793.db2.gz XAVMEZCJWBGOTQ-UYAOXDASSA-N 0 3 455.607 1.845 20 10 JDCDHN CN(C)C(=O)[C@@H]1CCCN1CCCn1c(C(=O)N2CCCC2)nnc1N(C)Cc1ccccc1O ZINC001503361600 1071577292 /nfs/dbraw/zinc/57/72/92/1071577292.db2.gz XEDLEENEQAJGAY-FQEVSTJZSA-N 0 3 483.617 1.799 20 10 JDCDHN CN(Cc1ccccc1O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCN1CCC[C@@H]1CO ZINC001503486709 1071802998 /nfs/dbraw/zinc/80/29/98/1071802998.db2.gz BCCKJPZQIUAKIT-VQTJNVASSA-N 0 3 477.631 1.759 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)N(C)C)cc1 ZINC001468528730 1068305409 /nfs/dbraw/zinc/30/54/09/1068305409.db2.gz RURFYGVVNFUZPD-RDPSFJRHSA-N 0 3 452.559 1.909 20 10 JDCDHN Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001472280574 1068983414 /nfs/dbraw/zinc/98/34/14/1068983414.db2.gz GUKFVBUCEQNAEM-HNAYVOBHSA-N 0 3 450.609 1.189 20 10 JDCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC001472280676 1068983611 /nfs/dbraw/zinc/98/36/11/1068983611.db2.gz JOFYDKVMUXKTGC-UXHICEINSA-N 0 3 459.978 1.799 20 10 JDCDHN