smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cn1cc(Br)c(=O)n(CN(C)S(C)(=O)=O)c1=O)S(C)(=O)=O ZINC000000994869 568649301 /nfs/dbraw/zinc/64/93/01/568649301.db2.gz PJGIDFTUZHGVKI-UHFFFAOYSA-N 0 0 433.306 -1.530 50 0 IAAARN O=C(Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N1CCOCC1)N1CCOCC1 ZINC000001102588 555628980 /nfs/dbraw/zinc/62/89/80/555628980.db2.gz SPTONSFUUGCSFV-UHFFFAOYSA-N 0 0 431.449 -1.482 50 0 IAAARN Nc1nc2c(nc(N3CCN(c4ccccc4)CC3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002102955 132248076 /nfs/dbraw/zinc/24/80/76/132248076.db2.gz CSFYCSQWJANDMU-OWCBBSPXSA-N 0 0 443.464 -1.360 50 0 IAAARN O=C(NCCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003016181 556158210 /nfs/dbraw/zinc/15/82/10/556158210.db2.gz BVRDWJKOVNLNPD-INIZCTEOSA-N 0 0 443.478 -1.190 50 0 IAAARN O=C(NCCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003016183 556158265 /nfs/dbraw/zinc/15/82/65/556158265.db2.gz BVRDWJKOVNLNPD-MRXNPFEDSA-N 0 0 443.478 -1.190 50 0 IAAARN O=c1c2cc3c(cc2c(=O)n1-c1c[nH]c(=O)[nH]c1=O)c(=O)n(-c1c[nH]c(=O)[nH]c1=O)c3=O ZINC000003146431 557144286 /nfs/dbraw/zinc/14/42/86/557144286.db2.gz SYIBYMAPHBMHLL-UHFFFAOYSA-N 0 0 436.296 -3.356 50 0 IAAARN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000003927570 555951538 /nfs/dbraw/zinc/95/15/38/555951538.db2.gz NNRFRJQMBSBXGO-CIUDSAMLSA-N 0 0 433.422 -4.786 50 0 in-vitro IAAARN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000004533723 555999895 /nfs/dbraw/zinc/99/98/95/555999895.db2.gz DJXDNYKQOZYOFK-GUBZILKMSA-N 0 0 447.449 -4.396 50 0 IAAARN CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 ZINC000008725255 569472170 /nfs/dbraw/zinc/47/21/70/569472170.db2.gz DSQZYSDLTQYYMY-UHFFFAOYSA-N 0 0 429.455 -1.722 50 0 IAAARN COC(=O)C=C(C(=O)OC)C(C(=O)OC)=C(Nc1snnc1C(N)=O)C(=O)OC ZINC000008750857 569473396 /nfs/dbraw/zinc/47/33/96/569473396.db2.gz WAPLVJBXMAPOBQ-AFJQJTPPSA-N 0 0 428.379 -1.079 50 0 IAAARN CCOC(=O)CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000008828500 562964575 /nfs/dbraw/zinc/96/45/75/562964575.db2.gz GZNFIYPFUJIRJO-UHFFFAOYSA-N 0 0 426.451 -1.415 50 0 IAAARN Cn1c2ncn(CCn3c(Br)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000008973189 569492786 /nfs/dbraw/zinc/49/27/86/569492786.db2.gz AVZROYMZIQMYLQ-UHFFFAOYSA-N 0 0 437.214 -1.377 50 0 IAAARN Cn1c2ncn(CC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c2c(=O)n(C)c1=O ZINC000009126692 569504993 /nfs/dbraw/zinc/50/49/93/569504993.db2.gz JEGXVEIZLVSLQW-IBGZPJMESA-N 0 0 425.405 -1.068 50 0 IAAARN Cn1c2ncn(CC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)c2c(=O)n(C)c1=O ZINC000009126693 569504979 /nfs/dbraw/zinc/50/49/79/569504979.db2.gz JEGXVEIZLVSLQW-LJQANCHMSA-N 0 0 425.405 -1.068 50 0 IAAARN COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000009127914 569505341 /nfs/dbraw/zinc/50/53/41/569505341.db2.gz ZPPVUEBREPEOLG-UHFFFAOYSA-N 0 0 426.407 -1.638 50 0 IAAARN Cn1c2ncn(CC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2c(=O)n(C)c1=O ZINC000009166253 569508855 /nfs/dbraw/zinc/50/88/55/569508855.db2.gz TXVHOFHRZWRROB-UHFFFAOYSA-N 0 0 433.381 -3.161 50 0 IAAARN Cn1c2c(ncn2CC(=O)NCCOc2cccc(-n3cnnn3)c2)c(=O)n(C)c1=O ZINC000009250317 569515705 /nfs/dbraw/zinc/51/57/05/569515705.db2.gz UBZHDVGGUNVWQT-UHFFFAOYSA-N 0 0 425.409 -1.395 50 0 IAAARN Cc1ccc(OC[C@H](O)Cn2c(N(CCO)CCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009308848 569521527 /nfs/dbraw/zinc/52/15/27/569521527.db2.gz WZPNTPLZOFOLHI-CQSZACIVSA-N 0 0 433.465 -1.037 50 0 IAAARN Cc1ccc(OC[C@@H](O)Cn2c(N(CCO)CCO)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009308849 569521548 /nfs/dbraw/zinc/52/15/48/569521548.db2.gz WZPNTPLZOFOLHI-AWEZNQCLSA-N 0 0 433.465 -1.037 50 0 IAAARN C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000009508337 562972528 /nfs/dbraw/zinc/97/25/28/562972528.db2.gz AMLNOKWLYYACIK-VIFPVBQESA-N 0 0 442.425 -1.102 50 0 IAAARN O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009576849 562973408 /nfs/dbraw/zinc/97/34/08/562973408.db2.gz OJQCWSNNWCSIHU-OAHLLOKOSA-N 0 0 429.451 -1.580 50 0 IAAARN O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009576852 562973391 /nfs/dbraw/zinc/97/33/91/562973391.db2.gz OJQCWSNNWCSIHU-HNNXBMFYSA-N 0 0 429.451 -1.580 50 0 IAAARN COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCO)cc1OC ZINC000009577144 569548151 /nfs/dbraw/zinc/54/81/51/569548151.db2.gz DSUDTHKATWAGCN-OAHLLOKOSA-N 0 0 431.467 -1.334 50 0 IAAARN COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCO)cc1OC ZINC000009577146 569548145 /nfs/dbraw/zinc/54/81/45/569548145.db2.gz DSUDTHKATWAGCN-HNNXBMFYSA-N 0 0 431.467 -1.334 50 0 IAAARN COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCC(OC)OC)cc1 ZINC000009600252 569551509 /nfs/dbraw/zinc/55/15/09/569551509.db2.gz HXEUSRLRRGZUEO-CQSZACIVSA-N 0 0 431.467 -1.107 50 0 IAAARN COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC(OC)OC)cc1 ZINC000009600253 569551501 /nfs/dbraw/zinc/55/15/01/569551501.db2.gz HXEUSRLRRGZUEO-AWEZNQCLSA-N 0 0 431.467 -1.107 50 0 IAAARN COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600396 569551474 /nfs/dbraw/zinc/55/14/74/569551474.db2.gz ULPKGTBAKBECDO-OAHLLOKOSA-N 0 0 431.467 -1.070 50 0 IAAARN COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600397 569551485 /nfs/dbraw/zinc/55/14/85/569551485.db2.gz ULPKGTBAKBECDO-HNNXBMFYSA-N 0 0 431.467 -1.070 50 0 IAAARN O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009612489 569552864 /nfs/dbraw/zinc/55/28/64/569552864.db2.gz NDDYJJAWZBUZGR-UHFFFAOYSA-N 0 0 438.418 -1.120 50 0 IAAARN CCOC(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009636484 569554746 /nfs/dbraw/zinc/55/47/46/569554746.db2.gz DPPSTMAAQWQXOI-UHFFFAOYSA-N 0 0 426.451 -1.463 50 0 IAAARN C[C@@]1(NC(=O)CN(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)C2CC2)CCS(=O)(=O)C1 ZINC000009642526 569555845 /nfs/dbraw/zinc/55/58/45/569555845.db2.gz NDGTYAUZLLXQPF-CALCHBBNSA-N 0 0 435.568 -1.162 50 0 IAAARN C[C@@]1(NC(=O)CN(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)C2CC2)CCS(=O)(=O)C1 ZINC000009642530 569555833 /nfs/dbraw/zinc/55/58/33/569555833.db2.gz NDGTYAUZLLXQPF-IAGOWNOFSA-N 0 0 435.568 -1.162 50 0 IAAARN Cn1c(N)c(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O ZINC000009780508 569567475 /nfs/dbraw/zinc/56/74/75/569567475.db2.gz RJQAIMGYDIBGFA-UHFFFAOYSA-N 0 0 449.445 -1.479 50 0 IAAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000009863123 569572033 /nfs/dbraw/zinc/57/20/33/569572033.db2.gz LESPIEMLDCFBDV-PXAZEXFGSA-N 0 0 433.450 -1.267 50 0 IAAARN C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000009863127 569572044 /nfs/dbraw/zinc/57/20/44/569572044.db2.gz LESPIEMLDCFBDV-SJKOYZFVSA-N 0 0 433.450 -1.267 50 0 IAAARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O ZINC000009863131 569572068 /nfs/dbraw/zinc/57/20/68/569572068.db2.gz LESPIEMLDCFBDV-SJCJKPOMSA-N 0 0 433.450 -1.267 50 0 IAAARN C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O ZINC000009863135 569572047 /nfs/dbraw/zinc/57/20/47/569572047.db2.gz LESPIEMLDCFBDV-YVEFUNNKSA-N 0 0 433.450 -1.267 50 0 IAAARN COC(=O)C1=C(N)Oc2c(=O)cc(CO)oc2[C@@]12c1ccccc1N(CC(N)=O)C2=O ZINC000010186404 569578390 /nfs/dbraw/zinc/57/83/90/569578390.db2.gz ZBINVJIYRANYAM-HXUWFJFHSA-N 0 0 427.369 -1.014 50 0 IAAARN COC(=O)C1=C(N)Oc2c(=O)cc(CO)oc2[C@]12c1ccccc1N(CC(N)=O)C2=O ZINC000010186405 569578394 /nfs/dbraw/zinc/57/83/94/569578394.db2.gz ZBINVJIYRANYAM-FQEVSTJZSA-N 0 0 427.369 -1.014 50 0 IAAARN COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012080627 557527271 /nfs/dbraw/zinc/52/72/71/557527271.db2.gz SWJYBBAIRWUOEF-HNNXBMFYSA-N 0 0 429.451 -1.316 50 0 IAAARN COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012080628 523889017 /nfs/dbraw/zinc/88/90/17/523889017.db2.gz SWJYBBAIRWUOEF-OAHLLOKOSA-N 0 0 429.451 -1.316 50 0 IAAARN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012343610 526943552 /nfs/dbraw/zinc/94/35/52/526943552.db2.gz MQEXHQSUIYNBKV-VXGBXAGGSA-N 0 0 428.485 -1.170 50 0 IAAARN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012343612 526943679 /nfs/dbraw/zinc/94/36/79/526943679.db2.gz MQEXHQSUIYNBKV-TXEJJXNPSA-N 0 0 428.485 -1.170 50 0 IAAARN O=C(N[C@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012343613 527062160 /nfs/dbraw/zinc/06/21/60/527062160.db2.gz MQEXHQSUIYNBKV-RYUDHWBXSA-N 0 0 428.485 -1.170 50 0 IAAARN Cn1c2ncn(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2c(=O)n(C)c1=O ZINC000012507047 527125161 /nfs/dbraw/zinc/12/51/61/527125161.db2.gz QUXQOWHFGFCILK-UHFFFAOYSA-N 0 0 445.524 -1.020 50 0 IAAARN CCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 ZINC000012535679 519917577 /nfs/dbraw/zinc/91/75/77/519917577.db2.gz RYYLDDMIVCCKEG-LLVKDONJSA-N 0 0 441.466 -1.988 50 0 IAAARN CCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 ZINC000012535680 519917588 /nfs/dbraw/zinc/91/75/88/519917588.db2.gz RYYLDDMIVCCKEG-NSHDSACASA-N 0 0 441.466 -1.988 50 0 IAAARN C[C@]1(NC(=O)CN(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)C2CC2)CCS(=O)(=O)C1 ZINC000012694767 525289478 /nfs/dbraw/zinc/28/94/78/525289478.db2.gz NDGTYAUZLLXQPF-IRXDYDNUSA-N 0 0 435.568 -1.162 50 0 IAAARN COC(=O)c1ccc2c(c1)S(=O)(=O)N(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C2=O ZINC000012789187 522182225 /nfs/dbraw/zinc/18/22/25/522182225.db2.gz KWQHLJHYQWDZOB-UHFFFAOYSA-N 0 0 436.402 -1.520 50 0 IAAARN NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 ZINC000012801069 527319313 /nfs/dbraw/zinc/31/93/13/527319313.db2.gz ICJBNXHZAYYQHY-UHFFFAOYSA-N 0 0 438.553 -1.019 50 0 IAAARN NC(=O)NCCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000012801769 526932551 /nfs/dbraw/zinc/93/25/51/526932551.db2.gz QVRNHDOPLCIJQB-UHFFFAOYSA-N 0 0 426.499 -1.191 50 0 IAAARN Cn1c2ncn(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000013063268 557278814 /nfs/dbraw/zinc/27/88/14/557278814.db2.gz VALHWCXREMJFMT-UHFFFAOYSA-N 0 0 446.489 -1.033 50 0 IAAARN Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)n(C)c1=O ZINC000013101540 556460787 /nfs/dbraw/zinc/46/07/87/556460787.db2.gz NGLZDBIZHHYOPD-UHFFFAOYSA-N 0 0 446.482 -1.082 50 0 IAAARN COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1S(N)(=O)=O ZINC000013108763 569310275 /nfs/dbraw/zinc/31/02/75/569310275.db2.gz VGHQZPSWTOINDG-UHFFFAOYSA-N 0 0 426.495 -1.041 50 0 IAAARN O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013135878 556483665 /nfs/dbraw/zinc/48/36/65/556483665.db2.gz IJEUDOWCEYAJBJ-UHFFFAOYSA-N 0 0 438.418 -1.120 50 0 IAAARN Nc1nc2c(nc(NCCCN3CCOCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000013361974 527559331 /nfs/dbraw/zinc/55/93/31/527559331.db2.gz VBIUCKRXKOQEGU-SDBHATRESA-N 0 0 425.446 -2.553 50 0 IAAARN COc1ccc(C(c2c(N)n(C)c(=O)n(C)c2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000016511763 556613262 /nfs/dbraw/zinc/61/32/62/556613262.db2.gz 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