smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216918435 292335818 /nfs/dbraw/zinc/33/58/18/292335818.db2.gz VBVAZWQXZUSKGA-HOCLYGCPSA-N 1 0 316.445 3.055 40 70 DGIBRO COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1 ZINC000216915299 432651929 /nfs/dbraw/zinc/65/19/29/432651929.db2.gz YBHKADYFCXOVGR-FUHWJXTLSA-N 1 0 318.461 3.240 40 70 DGIBRO Cc1cccc(CSCCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)c1 ZINC000216916709 432652924 /nfs/dbraw/zinc/65/29/24/432652924.db2.gz IPSFXZVVMZSWAS-QGZVFWFLSA-N 1 0 320.502 3.076 40 70 DGIBRO C[NH+]1CCC(CC(=O)N[C@H]2CC(C)(C)Oc3ccccc32)CC1 ZINC000216900823 277025895 /nfs/dbraw/zinc/02/58/95/277025895.db2.gz VYKPWWVHDAILSI-INIZCTEOSA-N 1 0 316.445 3.137 40 70 DGIBRO Cc1ccc(CSCCCNC(=O)C2CC[NH+](C)CC2)cc1 ZINC000216923710 432653152 /nfs/dbraw/zinc/65/31/52/432653152.db2.gz IXJNHRLPCARXEO-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO C[C@H](CNC(=O)[C@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21 ZINC000216917441 432653242 /nfs/dbraw/zinc/65/32/42/432653242.db2.gz MBZUSGALRWJQQZ-LPHOPBHVSA-N 1 0 324.468 3.476 40 70 DGIBRO Cc1ccc(SCCC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216930831 201504912 /nfs/dbraw/zinc/50/49/12/201504912.db2.gz MSJNPIREFYNQMD-UHFFFAOYSA-N 1 0 320.502 3.325 40 70 DGIBRO C[NH+]1CCC(CC(=O)NCCCc2ccc(Cl)cc2)CC1 ZINC000216898770 432652397 /nfs/dbraw/zinc/65/23/97/432652397.db2.gz JIXCAPDDHOGSNC-UHFFFAOYSA-N 1 0 308.853 3.121 40 70 DGIBRO Cc1ccc(OCCCC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216946600 432652522 /nfs/dbraw/zinc/65/25/22/432652522.db2.gz UBKPGKLJWOGEBV-UHFFFAOYSA-N 1 0 318.461 3.002 40 70 DGIBRO Cc1cccc(CSCCNC(=O)CC2CC[NH+](C)CC2)c1 ZINC000216893640 432653256 /nfs/dbraw/zinc/65/32/56/432653256.db2.gz ROWJZUVKLWQEAT-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)CC(C)(C)O2 ZINC000216918343 292365520 /nfs/dbraw/zinc/36/55/20/292365520.db2.gz VHHKZSUKNVZFCU-GOEBONIOSA-N 1 0 316.445 3.055 40 70 DGIBRO C[C@H](CNC(=O)[C@@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21 ZINC000216917389 432653202 /nfs/dbraw/zinc/65/32/02/432653202.db2.gz MBZUSGALRWJQQZ-QFBILLFUSA-N 1 0 324.468 3.476 40 70 DGIBRO CC[C@H](CNC(=O)CC1CC[NH+](C)CC1)Cc1ccccc1 ZINC000216903894 432653385 /nfs/dbraw/zinc/65/33/85/432653385.db2.gz SKHWPXZDJWWMBQ-INIZCTEOSA-N 1 0 302.462 3.103 40 70 DGIBRO Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216918408 292336545 /nfs/dbraw/zinc/33/65/45/292336545.db2.gz VBVAZWQXZUSKGA-GDBMZVCRSA-N 1 0 316.445 3.055 40 70 DGIBRO Cc1ccc(SCCCNC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216903079 432652553 /nfs/dbraw/zinc/65/25/53/432652553.db2.gz SNQLBPQEUARTGG-UHFFFAOYSA-N 1 0 320.502 3.325 40 70 DGIBRO C[NH+]1CCC(CC(=O)NCCCc2ccccc2Cl)CC1 ZINC000216898718 432653308 /nfs/dbraw/zinc/65/33/08/432653308.db2.gz AMJLZZFNSONGBR-UHFFFAOYSA-N 1 0 308.853 3.121 40 70 DGIBRO C[NH+]1CCC(NC(=O)c2ccccc2OCc2ccccc2)CC1 ZINC000217013498 432653422 /nfs/dbraw/zinc/65/34/22/432653422.db2.gz ARVKVBFXSIFLKY-UHFFFAOYSA-N 1 0 324.424 3.090 40 70 DGIBRO C[C@H](CC(C)(C)c1ccccc1)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216917865 432652645 /nfs/dbraw/zinc/65/26/45/432652645.db2.gz GVQYIVHOEXLIRK-CVEARBPZSA-N 1 0 302.462 3.201 40 70 DGIBRO CCSc1ccccc1C(=O)NCCC1CC[NH+](C)CC1 ZINC000217036672 432653005 /nfs/dbraw/zinc/65/30/05/432653005.db2.gz YAUNOLHCGFQGAU-UHFFFAOYSA-N 1 0 306.475 3.260 40 70 DGIBRO Cc1cccc(CSCCCNC(=O)[C@H]2CCC[N@@H+](C)C2)c1 ZINC000216916734 432652168 /nfs/dbraw/zinc/65/21/68/432652168.db2.gz IPSFXZVVMZSWAS-KRWDZBQOSA-N 1 0 320.502 3.076 40 70 DGIBRO CCc1ccc(CCC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000217031352 432652180 /nfs/dbraw/zinc/65/21/80/432652180.db2.gz JMIITUWLWSFUEY-UHFFFAOYSA-N 1 0 302.462 3.030 40 70 DGIBRO CC[C@@H](CNC(=O)CC1CC[NH+](C)CC1)Cc1ccccc1 ZINC000216903858 432652815 /nfs/dbraw/zinc/65/28/15/432652815.db2.gz SKHWPXZDJWWMBQ-MRXNPFEDSA-N 1 0 302.462 3.103 40 70 DGIBRO C[NH+]1CCC(CCNC(=O)CCSCc2ccccc2)CC1 ZINC000217013836 432653579 /nfs/dbraw/zinc/65/35/79/432653579.db2.gz SMVPESVKALXOEE-UHFFFAOYSA-N 1 0 320.502 3.158 40 70 DGIBRO C[C@H](CC(C)(C)c1ccccc1)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216917813 298326597 /nfs/dbraw/zinc/32/65/97/298326597.db2.gz GVQYIVHOEXLIRK-HZPDHXFCSA-N 1 0 302.462 3.201 40 70 DGIBRO Cc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2 ZINC000216924389 281083903 /nfs/dbraw/zinc/08/39/03/281083903.db2.gz XAGHBHCOEILLCN-INIZCTEOSA-N 1 0 316.445 3.055 40 70 DGIBRO C[NH+]1CCC(CCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000216926510 432652027 /nfs/dbraw/zinc/65/20/27/432652027.db2.gz BKPQSINQMYDJPZ-VOTSOKGWSA-N 1 0 306.837 3.201 40 70 DGIBRO Cc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2 ZINC000216924416 292358407 /nfs/dbraw/zinc/35/84/07/292358407.db2.gz XAGHBHCOEILLCN-MRXNPFEDSA-N 1 0 316.445 3.055 40 70 DGIBRO Cc1cccc(CSCCCNC(=O)C2CC[NH+](C)CC2)c1 ZINC000216923676 201502789 /nfs/dbraw/zinc/50/27/89/201502789.db2.gz SPEMWZOCRRNVII-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO C[NH+]1CCC(CC(=O)NCc2ccc(Cl)cc2Cl)CC1 ZINC000216893023 432653298 /nfs/dbraw/zinc/65/32/98/432653298.db2.gz OITHVARQRDCQEO-UHFFFAOYSA-N 1 0 315.244 3.342 40 70 DGIBRO Cc1ccc(CSCC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216928484 432653499 /nfs/dbraw/zinc/65/34/99/432653499.db2.gz KAXSRSDJCVSGKX-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)CC(C)(C)O2 ZINC000216918290 432652085 /nfs/dbraw/zinc/65/20/85/432652085.db2.gz VHHKZSUKNVZFCU-GDBMZVCRSA-N 1 0 316.445 3.055 40 70 DGIBRO Cc1ccc(S[C@H](C)C(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216930618 201506163 /nfs/dbraw/zinc/50/61/63/201506163.db2.gz GPDAUXIMAYIDSR-OAHLLOKOSA-N 1 0 320.502 3.324 40 70 DGIBRO CC[C@H](Oc1ccc(C)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217034579 432653389 /nfs/dbraw/zinc/65/33/89/432653389.db2.gz RYSLHDAFHDMMHM-SFHVURJKSA-N 1 0 318.461 3.001 40 70 DGIBRO Cc1ccccc1CSCC(=O)NCCC1CC[NH+](C)CC1 ZINC000216928355 432652306 /nfs/dbraw/zinc/65/23/06/432652306.db2.gz LELLHUYTFGKHEX-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccc(CSCCNC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216892850 201501291 /nfs/dbraw/zinc/50/12/91/201501291.db2.gz IOYIYGKDZLZQEX-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO C[C@@H](CNC(=O)[C@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21 ZINC000216917417 432653141 /nfs/dbraw/zinc/65/31/41/432653141.db2.gz MBZUSGALRWJQQZ-APWZRJJASA-N 1 0 324.468 3.476 40 70 DGIBRO C[C@@H](CC(C)(C)c1ccccc1)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216917790 432652248 /nfs/dbraw/zinc/65/22/48/432652248.db2.gz GVQYIVHOEXLIRK-JKSUJKDBSA-N 1 0 302.462 3.201 40 70 DGIBRO Cc1ccccc1CSCCCNC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216916649 432652891 /nfs/dbraw/zinc/65/28/91/432652891.db2.gz YZCCITVQRBTDDJ-MRXNPFEDSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccccc1CSCCCNC(=O)C1CC[NH+](C)CC1 ZINC000216923647 432652775 /nfs/dbraw/zinc/65/27/75/432652775.db2.gz NITDOIQGCLGIQG-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccc(CSCCCNC(=O)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000216916803 432652477 /nfs/dbraw/zinc/65/24/77/432652477.db2.gz PKPGYMQFKBCQTL-KRWDZBQOSA-N 1 0 320.502 3.076 40 70 DGIBRO COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000216915273 432653588 /nfs/dbraw/zinc/65/35/88/432653588.db2.gz YBHKADYFCXOVGR-AEFFLSMTSA-N 1 0 318.461 3.240 40 70 DGIBRO Cc1ccc(S[C@@H](C)C(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216930594 201504885 /nfs/dbraw/zinc/50/48/85/201504885.db2.gz GPDAUXIMAYIDSR-HNNXBMFYSA-N 1 0 320.502 3.324 40 70 DGIBRO Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216918465 292336248 /nfs/dbraw/zinc/33/62/48/292336248.db2.gz VBVAZWQXZUSKGA-GOEBONIOSA-N 1 0 316.445 3.055 40 70 DGIBRO C[NH+]1CCC(CC(=O)NCCCSc2ccccc2)CC1 ZINC000216902978 432652259 /nfs/dbraw/zinc/65/22/59/432652259.db2.gz LVRLLHNAWJJKMO-UHFFFAOYSA-N 1 0 306.475 3.017 40 70 DGIBRO CC[C@@H](Oc1ccc(C)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217034537 432652500 /nfs/dbraw/zinc/65/25/00/432652500.db2.gz RYSLHDAFHDMMHM-GOSISDBHSA-N 1 0 318.461 3.001 40 70 DGIBRO COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1 ZINC000216915327 295240016 /nfs/dbraw/zinc/24/00/16/295240016.db2.gz YBHKADYFCXOVGR-WMZOPIPTSA-N 1 0 318.461 3.240 40 70 DGIBRO Cc1ccccc1CSCCCNC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216916671 432652209 /nfs/dbraw/zinc/65/22/09/432652209.db2.gz YZCCITVQRBTDDJ-INIZCTEOSA-N 1 0 320.502 3.076 40 70 DGIBRO C[C@@H](CC(C)(C)c1ccccc1)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216917840 432653562 /nfs/dbraw/zinc/65/35/62/432653562.db2.gz GVQYIVHOEXLIRK-HOTGVXAUSA-N 1 0 302.462 3.201 40 70 DGIBRO C[NH+]1CCC(CC(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)CC1 ZINC000216900788 432652798 /nfs/dbraw/zinc/65/27/98/432652798.db2.gz VYKPWWVHDAILSI-MRXNPFEDSA-N 1 0 316.445 3.137 40 70 DGIBRO Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)CC(C)(C)O2 ZINC000216918260 281086932 /nfs/dbraw/zinc/08/69/32/281086932.db2.gz VHHKZSUKNVZFCU-ZBFHGGJFSA-N 1 0 316.445 3.055 40 70 DGIBRO C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000216922456 432652598 /nfs/dbraw/zinc/65/25/98/432652598.db2.gz OLGRKKSZANLGJD-UHFFFAOYSA-N 1 0 322.408 3.198 40 70 DGIBRO C[C@@H](CNC(=O)[C@@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21 ZINC000216917362 432652835 /nfs/dbraw/zinc/65/28/35/432652835.db2.gz MBZUSGALRWJQQZ-VQIMIIECSA-N 1 0 324.468 3.476 40 70 DGIBRO Cc1ccccc1CSCCNC(=O)CC1CC[NH+](C)CC1 ZINC000216894036 432653433 /nfs/dbraw/zinc/65/34/33/432653433.db2.gz XJHOCNFSDROMIQ-UHFFFAOYSA-N 1 0 320.502 3.076 40 70 DGIBRO Cc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)CC(C)(C)O2 ZINC000216918314 292349685 /nfs/dbraw/zinc/34/96/85/292349685.db2.gz VHHKZSUKNVZFCU-HOCLYGCPSA-N 1 0 316.445 3.055 40 70 DGIBRO C[NH+]1CCC(NC(=O)/C(=C/c2ccco2)c2ccccc2)CC1 ZINC000216929799 432652569 /nfs/dbraw/zinc/65/25/69/432652569.db2.gz QVWVFDQOAKBIMC-NBVRZTHBSA-N 1 0 310.397 3.031 40 70 DGIBRO Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216918381 292336006 /nfs/dbraw/zinc/33/60/06/292336006.db2.gz VBVAZWQXZUSKGA-ZBFHGGJFSA-N 1 0 316.445 3.055 40 70 DGIBRO Cc1ccc(CSCCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000216916776 432652993 /nfs/dbraw/zinc/65/29/93/432652993.db2.gz PKPGYMQFKBCQTL-QGZVFWFLSA-N 1 0 320.502 3.076 40 70 DGIBRO COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000216915248 432653042 /nfs/dbraw/zinc/65/30/42/432653042.db2.gz YBHKADYFCXOVGR-SJLPKXTDSA-N 1 0 318.461 3.240 40 70 DGIBRO