smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000019994533 570234120 /nfs/dbraw/zinc/23/41/20/570234120.db2.gz DWVANZYGZKKKMZ-BUHFOSPRSA-N 1 2 388.424 0.474 50 10 GCCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020023775 570235091 /nfs/dbraw/zinc/23/50/91/570235091.db2.gz JAIVBWCFXHQVOQ-QXMHVHEDSA-N 1 2 377.832 0.302 50 10 GCCALO COc1ccc(CN2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100793796 570447688 /nfs/dbraw/zinc/44/76/88/570447688.db2.gz WMXSWHJZHRPUFD-FOWTUZBSSA-N 1 2 388.424 0.079 50 10 GCCALO O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019994688 210311442 /nfs/dbraw/zinc/31/14/42/210311442.db2.gz GAFZXHCAXCVODJ-SDNWHVSQSA-N 1 2 394.884 0.893 50 10 GCCALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020023318 136202556 /nfs/dbraw/zinc/20/25/56/136202556.db2.gz SYGKQLBZKISGSF-SAPNQHFASA-N 1 2 393.447 0.801 50 10 GCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)CC1 ZINC000001264576 570951338 /nfs/dbraw/zinc/95/13/38/570951338.db2.gz SNKQLJNPEYLMSE-NTCAYCPXSA-N 1 2 375.404 0.923 50 10 GCCALO COc1ccc(N2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020331850 210328335 /nfs/dbraw/zinc/32/83/35/210328335.db2.gz LHVZLMIPLHAVEI-SSZFMOIBSA-N 1 2 388.424 0.474 50 10 GCCALO COc1ccc(N2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=S)cc1 ZINC000020024748 210312455 /nfs/dbraw/zinc/31/24/55/210312455.db2.gz UODXZOINWMBHFD-NTCAYCPXSA-N 1 2 390.465 0.249 50 10 GCCALO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172866 136167526 /nfs/dbraw/zinc/16/75/26/136167526.db2.gz BQQPYXIZDXDHIW-SFHVURJKSA-N 1 2 399.495 0.858 50 10 GCCALO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172866 136167527 /nfs/dbraw/zinc/16/75/27/136167527.db2.gz BQQPYXIZDXDHIW-SFHVURJKSA-N 1 2 399.495 0.858 50 10 GCCALO COc1ccc(CCN2C(=O)NC(=O)C(=CNN3CC[NH+](C)CC3)C2=O)cc1 ZINC000017208528 570701419 /nfs/dbraw/zinc/70/14/19/570701419.db2.gz MNNQEFZGMUSUMI-SSZFMOIBSA-N 1 2 387.440 0.156 50 10 GCCALO CN(C)c1ccc(CN(C)C(=O)C[N@H+](CCNS(C)(=O)=O)C2CC2)cc1 ZINC000225844446 206081125 /nfs/dbraw/zinc/08/11/25/206081125.db2.gz RYBGILLPOKJNHP-UHFFFAOYSA-N 1 2 382.530 0.725 50 10 GCCALO CN(C)c1ccc(CN(C)C(=O)C[N@@H+](CCNS(C)(=O)=O)C2CC2)cc1 ZINC000225844446 206081130 /nfs/dbraw/zinc/08/11/30/206081130.db2.gz RYBGILLPOKJNHP-UHFFFAOYSA-N 1 2 382.530 0.725 50 10 GCCALO Cc1ccccc1N1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)NC1=S ZINC000020292397 210326701 /nfs/dbraw/zinc/32/67/01/210326701.db2.gz QJCZWJGKKQZQLM-FYWRMAATSA-N 1 2 388.493 0.939 50 10 GCCALO COc1ccc(CN2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020024896 210313433 /nfs/dbraw/zinc/31/34/33/210313433.db2.gz WMXSWHJZHRPUFD-VBKFSLOCSA-N 1 2 388.424 0.079 50 10 GCCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100752571 136195956 /nfs/dbraw/zinc/19/59/56/136195956.db2.gz ZRFVATDAZKJTTN-DTQAZKPQSA-N 1 2 388.424 0.474 50 10 GCCALO O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019949215 570233174 /nfs/dbraw/zinc/23/31/74/570233174.db2.gz OZBHXPWVHRHXMT-VAWYXSNFSA-N 1 2 378.429 0.379 50 10 GCCALO COc1ccccc1N1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)NC1=S ZINC000019995053 570234283 /nfs/dbraw/zinc/23/42/83/570234283.db2.gz ZCCOHQBNEOLNAA-OUKQBFOZSA-N 1 2 390.465 0.249 50 10 GCCALO C[NH+]1CCN(NC=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)CC1 ZINC000002594131 570291963 /nfs/dbraw/zinc/29/19/63/570291963.db2.gz SNKQLJNPEYLMSE-QINSGFPZSA-N 1 2 375.404 0.287 50 10 GCCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(N)=O)CC2)cc1 ZINC000022698753 570532938 /nfs/dbraw/zinc/53/29/38/570532938.db2.gz OWTOGWOXJSJSEZ-UHFFFAOYSA-N 1 2 386.452 0.673 50 10 GCCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079479864 211156116 /nfs/dbraw/zinc/15/61/16/211156116.db2.gz LFRWBTLRSMKXDB-UHFFFAOYSA-N 1 2 381.454 0.731 50 10 biogenic GCCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cc(C)on3)CC2)cc1 ZINC000056997779 536698865 /nfs/dbraw/zinc/69/88/65/536698865.db2.gz JPXFLPKVHGFECL-UHFFFAOYSA-N 1 2 387.440 0.869 50 10 GCCALO O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020332966 570252517 /nfs/dbraw/zinc/25/25/17/570252517.db2.gz XEZCKLOUAASXMC-RVDMUPIBSA-N 1 2 376.388 0.210 50 10 GCCALO O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020025766 570235423 /nfs/dbraw/zinc/23/54/23/570235423.db2.gz VWDFXQYFRFXFQG-SDNWHVSQSA-N 1 2 378.429 0.379 50 10 GCCALO O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019360290 570979563 /nfs/dbraw/zinc/97/95/63/570979563.db2.gz ZRFBSQXZIQJYOP-JQIJEIRASA-N 1 2 392.525 0.926 50 10 GCCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000100789090 136196022 /nfs/dbraw/zinc/19/60/22/136196022.db2.gz JAIVBWCFXHQVOQ-VAWYXSNFSA-N 1 2 377.832 0.302 50 10 GCCALO Cc1cccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)NC2=S)c1 ZINC000020292234 570251735 /nfs/dbraw/zinc/25/17/35/570251735.db2.gz KIIOVSCIAHTRFG-DTQAZKPQSA-N 1 2 388.493 0.939 50 10 GCCALO O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020357429 210329739 /nfs/dbraw/zinc/32/97/39/210329739.db2.gz OLKDDINOJRORKB-RVDMUPIBSA-N 1 2 392.456 0.375 50 10 GCCALO COc1cccc(N2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)c1 ZINC000020329758 210329039 /nfs/dbraw/zinc/32/90/39/210329039.db2.gz HLOWCPRAJKBMOG-DTQAZKPQSA-N 1 2 388.424 0.474 50 10 GCCALO O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020291392 210327862 /nfs/dbraw/zinc/32/78/62/210327862.db2.gz WCMNEHCAAOLTKM-NTCAYCPXSA-N 1 2 392.456 0.769 50 10 GCCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020025399 210312226 /nfs/dbraw/zinc/31/22/26/210312226.db2.gz OFTUJFJFJIENOZ-QXMHVHEDSA-N 1 2 378.816 0.729 50 10 GCCALO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172865 136167452 /nfs/dbraw/zinc/16/74/52/136167452.db2.gz BQQPYXIZDXDHIW-GOSISDBHSA-N 1 2 399.495 0.858 50 10 GCCALO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172865 136167453 /nfs/dbraw/zinc/16/74/53/136167453.db2.gz BQQPYXIZDXDHIW-GOSISDBHSA-N 1 2 399.495 0.858 50 10 GCCALO COc1cccc(N2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)c1 ZINC000100929934 136196009 /nfs/dbraw/zinc/19/60/09/136196009.db2.gz HLOWCPRAJKBMOG-SSZFMOIBSA-N 1 2 388.424 0.474 50 10 GCCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]CCN3CCOCC3)c2oc1=O ZINC000020649770 570274117 /nfs/dbraw/zinc/27/41/17/570274117.db2.gz GYQXFSRYGTVUEH-UHFFFAOYSA-N 1 2 390.436 0.944 50 10 GCCALO O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020267683 207187209 /nfs/dbraw/zinc/18/72/09/207187209.db2.gz SUIAXLOCCQSZGP-OUKQBFOZSA-N 1 2 376.388 0.604 50 10 GCCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+][C@@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000013629786 221278234 /nfs/dbraw/zinc/27/82/34/221278234.db2.gz YLMZSBSEKHUGML-LLVKDONJSA-N 1 2 395.433 0.799 50 10 GCCALO COc1ccccc1N1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)NC1=S ZINC000020292321 570251570 /nfs/dbraw/zinc/25/15/70/570251570.db2.gz BDTSOQUCRFSVQV-VAWYXSNFSA-N 1 2 375.454 0.919 50 10 GCCALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)c(C)c1 ZINC000019361062 207117967 /nfs/dbraw/zinc/11/79/67/207117967.db2.gz DGMALRWVFADIOS-FOWTUZBSSA-N 1 2 385.468 0.573 50 10 GCCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000020025272 570235644 /nfs/dbraw/zinc/23/56/44/570235644.db2.gz NNGDVPPVNJXULQ-DTQAZKPQSA-N 1 2 387.440 0.047 50 10 GCCALO O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100756537 570440437 /nfs/dbraw/zinc/44/04/37/570440437.db2.gz GYBQVZGUACCGHY-DTQAZKPQSA-N 1 2 390.415 0.252 50 10 GCCALO O=C(Cn1nnnc1C[NH+]1CCCC1)NCc1ccc(N2CCOCC2)cc1 ZINC000012306110 206882106 /nfs/dbraw/zinc/88/21/06/206882106.db2.gz APCFHJBWINFKNJ-UHFFFAOYSA-N 1 2 385.472 0.422 50 10 GCCALO COc1cccc(N2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=S)c1 ZINC000019948867 207173141 /nfs/dbraw/zinc/17/31/41/207173141.db2.gz WPCXJOPPTMHYNL-NTCAYCPXSA-N 1 2 390.465 0.249 50 10 GCCALO COc1cccc(N2C(=O)C(=CNN3CC[NH+](C)CC3)C(=O)NC2=S)c1 ZINC000020325458 207188762 /nfs/dbraw/zinc/18/87/62/207188762.db2.gz XUTPGEBKNLUDOC-SDNWHVSQSA-N 1 2 375.454 0.919 50 10 GCCALO CN(C)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CC[NH+]2CCOCC2)C3)cc1 ZINC000035590303 570398526 /nfs/dbraw/zinc/39/85/26/570398526.db2.gz CCFWNWVBYAAMKX-GOSISDBHSA-N 1 2 385.468 0.535 50 10 GCCALO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000012534796 570835233 /nfs/dbraw/zinc/83/52/33/570835233.db2.gz CBDBCXRZQMVJNT-UHFFFAOYSA-N 1 2 396.495 0.956 50 10 GCCALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000100776917 136195992 /nfs/dbraw/zinc/19/59/92/136195992.db2.gz JLELGKPCWKZNQF-GHRIWEEISA-N 1 2 385.468 0.772 50 10 GCCALO O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019998018 570234654 /nfs/dbraw/zinc/23/46/54/570234654.db2.gz OSBMQVAITOGYOB-VAWYXSNFSA-N 1 2 394.884 0.893 50 10 GCCALO O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020024565 570235472 /nfs/dbraw/zinc/23/54/72/570235472.db2.gz UETYHQAMSQMPDI-SDNWHVSQSA-N 1 2 378.816 0.729 50 10 GCCALO COc1ccc(N2C(=O)C(=CNN3CC[NH+](C)CC3)C(=O)NC2=S)cc1 ZINC000020330782 570252069 /nfs/dbraw/zinc/25/20/69/570252069.db2.gz WXTFBORHOOPIKP-SDNWHVSQSA-N 1 2 375.454 0.919 50 10 GCCALO O=C(c1ccncc1)N1CC[NH+](Cc2ccc(N3CCNC(=O)C3)cc2)CC1 ZINC000097020240 136187988 /nfs/dbraw/zinc/18/79/88/136187988.db2.gz PKSMXYZOWAWQFV-UHFFFAOYSA-N 1 2 379.464 0.976 50 10 GCCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100796593 136196069 /nfs/dbraw/zinc/19/60/69/136196069.db2.gz OFTUJFJFJIENOZ-VAWYXSNFSA-N 1 2 378.816 0.729 50 10 GCCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNCCN2CC[NH2+]CC2)C1=O ZINC000019997879 570234617 /nfs/dbraw/zinc/23/46/17/570234617.db2.gz UTGGCNSXJXAZQA-BUHFOSPRSA-N 1 2 387.440 0.047 50 10 GCCALO COc1ccc(N2CC[NH+](Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000057547883 570702632 /nfs/dbraw/zinc/70/26/32/570702632.db2.gz RDOZVTBYYFIDMF-UHFFFAOYSA-N 1 2 384.440 0.222 50 10 GCCALO O=C1NC(=O)N(C2CCCCCC2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000086053398 570731557 /nfs/dbraw/zinc/73/15/57/570731557.db2.gz RYQQQIAKBTWRFA-JQIJEIRASA-N 1 2 378.473 0.983 50 10 GCCALO O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019949770 207173041 /nfs/dbraw/zinc/17/30/41/207173041.db2.gz GYBQVZGUACCGHY-SSZFMOIBSA-N 1 2 390.415 0.252 50 10 GCCALO O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100765087 136196059 /nfs/dbraw/zinc/19/60/59/136196059.db2.gz NWPZAVZVXHLPJS-SDNWHVSQSA-N 1 2 378.816 0.729 50 10 GCCALO O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019995088 570234170 /nfs/dbraw/zinc/23/41/70/570234170.db2.gz NWPZAVZVXHLPJS-KAMYIIQDSA-N 1 2 378.816 0.729 50 10 GCCALO O=C1NC(=O)N(C2CCCCCC2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020502429 570264582 /nfs/dbraw/zinc/26/45/82/570264582.db2.gz RYQQQIAKBTWRFA-PEZBUJJGSA-N 1 2 378.473 0.983 50 10 GCCALO O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019608041 207143162 /nfs/dbraw/zinc/14/31/62/207143162.db2.gz OETFHNANJWSMHS-SDNWHVSQSA-N 1 2 394.884 0.893 50 10 GCCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019948887 570233483 /nfs/dbraw/zinc/23/34/83/570233483.db2.gz ZRFVATDAZKJTTN-SSZFMOIBSA-N 1 2 388.424 0.474 50 10 GCCALO O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020267780 570250778 /nfs/dbraw/zinc/25/07/78/570250778.db2.gz DTUULPZOSHUQNV-FOWTUZBSSA-N 1 2 390.415 0.600 50 10 GCCALO Cc1ccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)NC2=S)cc1 ZINC000020265720 570250791 /nfs/dbraw/zinc/25/07/91/570250791.db2.gz BGKYTBLWZSNNSP-DTQAZKPQSA-N 1 2 388.493 0.939 50 10 GCCALO CN(C)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CC[NH+]2CCOCC2)C3)cc1 ZINC000035590305 570398433 /nfs/dbraw/zinc/39/84/33/570398433.db2.gz CCFWNWVBYAAMKX-SFHVURJKSA-N 1 2 385.468 0.535 50 10 GCCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+][C@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000013629787 570899321 /nfs/dbraw/zinc/89/93/21/570899321.db2.gz YLMZSBSEKHUGML-NSHDSACASA-N 1 2 395.433 0.799 50 10 GCCALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000019361848 570979771 /nfs/dbraw/zinc/97/97/71/570979771.db2.gz JLELGKPCWKZNQF-LGMDPLHJSA-N 1 2 385.468 0.772 50 10 GCCALO