smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCN(c2ccc(N)cc2)CC1 445022 132178317 /nfs/dbraw/zinc/17/83/17/132178317.db2.gz UZQJQJNKYMSTCP-UHFFFAOYSA-N 0 0 190.290 2.505 50 10 in-vitro AFCARN C[C@@H]1CCCCN1c1ccc(N)cc1 4384693 132180238 /nfs/dbraw/zinc/18/02/38/132180238.db2.gz SBFZFFUJVDOEGX-SNVBAGLBSA-N 0 0 190.290 2.648 50 10 AFCARN C[C@H]1CCCCN1c1ccc(N)cc1 4384694 132180301 /nfs/dbraw/zinc/18/03/01/132180301.db2.gz SBFZFFUJVDOEGX-JTQLQIEISA-N 0 0 190.290 2.648 50 10 AFCARN Cc1ccc(C)n1-c1ccccc1N 168041 342930879 /nfs/dbraw/zinc/93/08/79/342930879.db2.gz ZCCGWYQXOIOJRO-UHFFFAOYSA-N 0 0 186.258 2.676 50 10 in-vitro AFCARN CCc1cc(OC)ccc1C=S 339310 342934361 /nfs/dbraw/zinc/93/43/61/342934361.db2.gz SNTGGOYNXQXXHA-UHFFFAOYSA-N 0 0 180.272 2.605 50 10 AFCARN CCCCCOc1ccc(N)cc1 2567974 342977625 /nfs/dbraw/zinc/97/76/25/342977625.db2.gz QZLNSNIHXKQIIS-UHFFFAOYSA-N 0 0 179.263 2.838 50 10 AFCARN CCCCN(C)c1ccc(N)cc1 19386099 343053981 /nfs/dbraw/zinc/05/39/81/343053981.db2.gz YEMIAPOPTRUFTL-UHFFFAOYSA-N 0 0 178.279 2.505 50 10 in-vitro AFCARN CC(C)(C)C(=O)c1ccsc1N 2548192 166345258 /nfs/dbraw/zinc/34/52/58/166345258.db2.gz DDWJLNLMGDGIEI-UHFFFAOYSA-N 0 0 183.276 2.559 50 10 in-vitro AFCARN CC(C)(C)COc1ccc(N)cc1 14628834 166355057 /nfs/dbraw/zinc/35/50/57/166355057.db2.gz QFHUFLZJXAZQNK-UHFFFAOYSA-N 0 0 179.263 2.694 50 10 AFCARN CC(C)(C)OCc1ccc(N)cc1 20507547 166372604 /nfs/dbraw/zinc/37/26/04/166372604.db2.gz CCZARLXYZZERPJ-UHFFFAOYSA-N 0 0 179.263 2.584 50 10 AFCARN CC(C)Cn1ccc2cc(N)ccc21 36949944 166505542 /nfs/dbraw/zinc/50/55/42/166505542.db2.gz DYLXFJYFIPXDMN-UHFFFAOYSA-N 0 0 188.274 2.880 50 10 in-vitro AFCARN CCCn1ccc2cc(N)ccc21 36949993 167121442 /nfs/dbraw/zinc/12/14/42/167121442.db2.gz XYDQVZSFIQOGEL-UHFFFAOYSA-N 0 0 174.247 2.634 50 10 in-vitro AFCARN CCNc1ccccc1NCC 39214557 167309761 /nfs/dbraw/zinc/30/97/61/167309761.db2.gz LZIKMXSHWSOFON-UHFFFAOYSA-N 0 0 164.252 2.550 50 10 AFCARN CCSCc1ccc(N)cc1 19869981 167435902 /nfs/dbraw/zinc/43/59/02/167435902.db2.gz QRLCNHKFQOFUHJ-UHFFFAOYSA-N 0 0 167.277 2.522 50 10 AFCARN CC[C@H](C)c1ccc(O)c(O)c1 13510608 167635094 /nfs/dbraw/zinc/63/50/94/167635094.db2.gz WGGXNHOXAQXOAQ-ZETCQYMHSA-N 0 0 166.220 2.611 50 10 AFCARN COc1ccc(N(C)C(C)(C)C)cc1 96319125 168254694 /nfs/dbraw/zinc/25/46/94/168254694.db2.gz WHUPORIGDBHXJP-UHFFFAOYSA-N 0 0 193.290 2.930 50 10 AFCARN Cc1cc2c(C)cccn2c1C=S 481509 168785308 /nfs/dbraw/zinc/78/53/08/168785308.db2.gz DGNGNHPIQQYWOP-UHFFFAOYSA-N 0 0 189.283 2.904 50 10 AFCARN Cc1cc2n(c1)CCn1c(C)ccc1-2 270671 168790068 /nfs/dbraw/zinc/79/00/68/168790068.db2.gz QLIHBRGJBGRMPH-UHFFFAOYSA-N 0 0 186.258 2.587 50 10 AFCARN Cc1ccc(-n2c(C)ccc2C)nc1 201570 168796067 /nfs/dbraw/zinc/79/60/67/168796067.db2.gz UCPKJCXDROIAQU-UHFFFAOYSA-N 0 0 186.258 2.798 50 10 AFCARN Cc1ccc(/N=N/N(C)C)cc1 100243702 168797868 /nfs/dbraw/zinc/79/78/68/168797868.db2.gz PSNZDNVJMNLFKA-ZHACJKMWSA-N 0 0 163.224 2.555 50 10 AFCARN Cc1ccc(C)n1-c1ccccc1O 8413523 168806501 /nfs/dbraw/zinc/80/65/01/168806501.db2.gz QODVKUWPXOZREZ-UHFFFAOYSA-N 0 0 187.242 2.800 50 10 AFCARN Cc1ccc(C)n1-c1ccc(N)cc1 267012 168807329 /nfs/dbraw/zinc/80/73/29/168807329.db2.gz OGCFQHCSVLMKFD-UHFFFAOYSA-N 0 0 186.258 2.676 50 10 in-vitro AFCARN Cc1ccc(C)n1-c1ccc(O)cc1 1103085 168807514 /nfs/dbraw/zinc/80/75/14/168807514.db2.gz GQGLLBKGZRMFGZ-UHFFFAOYSA-N 0 0 187.242 2.800 50 10 AFCARN Cc1ccnc(-n2c(C)ccc2C)c1 270181 168887800 /nfs/dbraw/zinc/88/78/00/168887800.db2.gz SZNVYWKRWVFYQI-UHFFFAOYSA-N 0 0 186.258 2.798 50 10 AFCARN Nc1ccc(CCC(F)(F)F)cc1 74941822 169290825 /nfs/dbraw/zinc/29/08/25/169290825.db2.gz VJUGSERGPJFCPL-UHFFFAOYSA-N 0 0 189.180 2.764 50 10 in-vitro AFCARN Nc1ccc(COc2ccccc2)cc1 11804807 169291580 /nfs/dbraw/zinc/29/15/80/169291580.db2.gz PPRFHWKLSQQYEM-UHFFFAOYSA-N 0 0 199.253 2.848 50 10 in-vitro AFCARN Nc1ccc(CNc2ccccc2)cc1 1746106 169291765 /nfs/dbraw/zinc/29/17/65/169291765.db2.gz NLONWIQMGNPYEZ-UHFFFAOYSA-N 0 0 198.269 2.881 50 10 AFCARN Nc1ccc(COC2CCCC2)cc1 22218974 169291951 /nfs/dbraw/zinc/29/19/51/169291951.db2.gz PJOKBXNWJFKWSX-UHFFFAOYSA-N 0 0 191.274 2.728 50 10 in-vitro AFCARN Nc1ccc(OC2CCCC2)cc1 2566220 169292337 /nfs/dbraw/zinc/29/23/37/169292337.db2.gz BYQMUVAEWOWYTC-UHFFFAOYSA-N 0 0 177.247 2.590 50 10 in-vitro AFCARN Nc1ccc(OCc2ccccc2)cc1 119304 169292455 /nfs/dbraw/zinc/29/24/55/169292455.db2.gz FIIDVVUUWRJXLF-UHFFFAOYSA-N 0 0 199.253 2.848 50 10 AFCARN Nc1ccc(Nc2ccc(N)cc2)cc1 3860333 169292739 /nfs/dbraw/zinc/29/27/39/169292739.db2.gz QZHXKQKKEBXYRG-UHFFFAOYSA-N 0 0 199.257 2.595 50 10 in-vitro AFCARN Nc1ccc(NCc2ccccc2)cc1 3080686 169292775 /nfs/dbraw/zinc/29/27/75/169292775.db2.gz HLFCOTXLSHLIBK-UHFFFAOYSA-N 0 0 198.269 2.881 50 10 AFCARN Nc1ccc(OCC2CCCC2)cc1 14630107 169292899 /nfs/dbraw/zinc/29/28/99/169292899.db2.gz RJENVPMMMRQGSV-UHFFFAOYSA-N 0 0 191.274 2.838 50 10 in-vitro AFCARN Nc1ccc(NCC2CCCC2)cc1 37258328 169293025 /nfs/dbraw/zinc/29/30/25/169293025.db2.gz LIVDXLJLKYOKSR-UHFFFAOYSA-N 0 0 190.290 2.871 50 10 AFCARN Nc1ccc(OC2CCCCC2)cc1 2565603 169293096 /nfs/dbraw/zinc/29/30/96/169293096.db2.gz SNTDJOBXSWWDSN-UHFFFAOYSA-N 0 0 191.274 2.980 50 10 in-vitro AFCARN Nc1ccc(Oc2nccs2)cc1 16677891 169293160 /nfs/dbraw/zinc/29/31/60/169293160.db2.gz YKEZUUNVYCTDRU-UHFFFAOYSA-N 0 0 192.243 2.518 50 10 in-vitro AFCARN Nc1ccccc1NC1CCCC1 34939563 169298996 /nfs/dbraw/zinc/29/89/96/169298996.db2.gz DWKHLNTXRMLLEJ-UHFFFAOYSA-N 0 0 176.263 2.623 50 10 in-vitro AFCARN Nc1ccc(Cc2ccccc2)cc1 1675835 171000431 /nfs/dbraw/zinc/00/04/31/171000431.db2.gz WDTRNCFZFQIWLM-UHFFFAOYSA-N 0 0 183.254 2.860 50 10 in-vitro AFCARN CCCCc1ccc(N)cc1 2041138 171004339 /nfs/dbraw/zinc/00/43/39/171004339.db2.gz OGIQUQKNJJTLSZ-UHFFFAOYSA-N 0 0 149.237 2.611 50 10 biogenic,in-vitro AFCARN Cc1cc(C=O)c(C)n1-c1ccccc1 40934 342924895 /nfs/dbraw/zinc/92/48/95/342924895.db2.gz LNROIXNEIZSESG-UHFFFAOYSA-N 0 0 199.253 2.907 50 10 in-vitro AFCARN Cc1ccc(C)n1-c1ccc(C=O)cc1 153495 342928620 /nfs/dbraw/zinc/92/86/20/342928620.db2.gz BYUCOWZETDGUAS-UHFFFAOYSA-N 0 0 199.253 2.907 50 10 in-vitro AFCARN Cc1ccc(C)n1-c1cccc(O)c1 162591 342930121 /nfs/dbraw/zinc/93/01/21/342930121.db2.gz NUXXAUZJUIVRKY-UHFFFAOYSA-N 0 0 187.242 2.800 50 10 in-vitro AFCARN Cc1ccc(C)n1-c1cccc(N)c1 267014 342932506 /nfs/dbraw/zinc/93/25/06/342932506.db2.gz PFZUTDHSWLXVSZ-UHFFFAOYSA-N 0 0 186.258 2.676 50 10 in-vitro AFCARN Cc1ccc(C)c(C(=O)[O-])c1N=N 390987 342936284 /nfs/dbraw/zinc/93/62/84/342936284.db2.gz BOOSXUNQUZUHSG-UHFFFAOYSA-N 0 0 178.191 2.664 50 10 AFCARN Cc1cc(C(C)(C)C)cc(O)c1O 393851 342937104 /nfs/dbraw/zinc/93/71/04/342937104.db2.gz PMRGVXIRSTVLJS-UHFFFAOYSA-N 0 0 180.247 2.704 50 10 in-vitro AFCARN Cc1ccc(C(C)(C)C)c(O)c1O 393984 342937168 /nfs/dbraw/zinc/93/71/68/342937168.db2.gz GXVJJTLDTNWPON-UHFFFAOYSA-N 0 0 180.247 2.704 50 10 AFCARN Cc1cnc2c(c1)C(=O)c1ccccc1-2 518560 342940315 /nfs/dbraw/zinc/94/03/15/342940315.db2.gz UDSFAVGSOSANSB-UHFFFAOYSA-N 0 0 195.221 2.601 50 10 biogenic AFCARN Cc1c(C=S)c2ccccc2n1C 5587325 343005400 /nfs/dbraw/zinc/00/54/00/343005400.db2.gz AJAWJUUCBQDBEQ-UHFFFAOYSA-N 0 0 189.283 2.835 50 10 AFCARN CCC(CC)Oc1ccc(N)cc1 8702444 343020418 /nfs/dbraw/zinc/02/04/18/343020418.db2.gz PCEKRVCKSSENGE-UHFFFAOYSA-N 0 0 179.263 2.836 50 10 AFCARN CCn1c(NN=O)nc2ccccc21 13556559 343036129 /nfs/dbraw/zinc/03/61/29/343036129.db2.gz WWQJPGNROBKOJD-UHFFFAOYSA-N 0 0 190.206 2.529 50 10 AFCARN CC[C@H](C)OCc1ccc(N)cc1 20217270 343069546 /nfs/dbraw/zinc/06/95/46/343069546.db2.gz WLBPSJJVWMXSCP-VIFPVBQESA-N 0 0 179.263 2.584 50 10 AFCARN CC(C)[C@@H]1CNc2ccccc2N1 71790766 343558728 /nfs/dbraw/zinc/55/87/28/343558728.db2.gz ODIUCDVDTATWBP-NSHDSACASA-N 0 0 176.263 2.549 50 10 in-vitro AFCARN CC(C)[C@H]1CNc2ccccc2N1 71790767 343559058 /nfs/dbraw/zinc/55/90/58/343559058.db2.gz ODIUCDVDTATWBP-LLVKDONJSA-N 0 0 176.263 2.549 50 10 in-vitro AFCARN Cc1ccc(C)n1-c1ccc(F)cn1 83853109 343625559 /nfs/dbraw/zinc/62/55/59/343625559.db2.gz ITXUHWIAELZFAO-UHFFFAOYSA-N 0 0 190.221 2.628 50 10 AFCARN Cc1ccc(C(C)C)c(O)c1O 96035800 343694199 /nfs/dbraw/zinc/69/41/99/343694199.db2.gz LYUBXLHGANLIMX-UHFFFAOYSA-N 0 0 166.220 2.530 50 10 in-vitro AFCARN CC(C)(C)[C@@H]1CNc2ccccc2N1 142472168 344012961 /nfs/dbraw/zinc/01/29/61/344012961.db2.gz NXALAYOFOAIYCZ-NSHDSACASA-N 0 0 190.290 2.939 50 10 AFCARN Oc1ccc(-c2ccccc2)cc1O 436616 351280205 /nfs/dbraw/zinc/28/02/05/351280205.db2.gz QDNPCYCBQFHNJC-UHFFFAOYSA-N 0 0 186.210 2.765 50 10 in-vivo AFCARN Oc1cccc(-c2ccccc2)c1O 901387 351283188 /nfs/dbraw/zinc/28/31/88/351283188.db2.gz YKOQAAJBYBTSBS-UHFFFAOYSA-N 0 0 186.210 2.765 50 10 in-vivo AFCARN CC(C)CCOc1ccc(N)cc1 2037377 351302588 /nfs/dbraw/zinc/30/25/88/351302588.db2.gz LXWFHMREWLOKLM-UHFFFAOYSA-N 0 0 179.263 2.694 50 10 in-vitro AFCARN c1cc(/N=N/c2ccncc2)ccn1 4773462 351333355 /nfs/dbraw/zinc/33/33/55/351333355.db2.gz XUPMSLUFFIXCDA-BUHFOSPRSA-N 0 0 184.202 2.892 50 10 AFCARN CC[C@@H](C)c1ccc(O)c(O)c1 13510605 351370081 /nfs/dbraw/zinc/37/00/81/351370081.db2.gz WGGXNHOXAQXOAQ-SSDOTTSWSA-N 0 0 166.220 2.611 50 10 AFCARN CC(C)CCc1ccc(N)cc1 19780201 351394624 /nfs/dbraw/zinc/39/46/24/351394624.db2.gz JUXQDLFYTNOQRC-UHFFFAOYSA-N 0 0 163.264 2.857 50 10 AFCARN CC[C@@H](C)OCc1ccc(N)cc1 20217269 351402488 /nfs/dbraw/zinc/40/24/88/351402488.db2.gz WLBPSJJVWMXSCP-SECBINFHSA-N 0 0 179.263 2.584 50 10 AFCARN c1ccc(/N=N/c2ccccn2)nc1 100005002 351686329 /nfs/dbraw/zinc/68/63/29/351686329.db2.gz VJTJVFFICHLTKX-BUHFOSPRSA-N 0 0 184.202 2.892 50 10 AFCARN [N-]=[N+]=NCC(=O)c1ccc(Cl)cc1 107339299 351718969 /nfs/dbraw/zinc/71/89/69/351718969.db2.gz FMWGORFLXHAAEB-UHFFFAOYSA-N 0 0 195.609 2.833 50 10 in-vitro AFCARN c1ccc(N=Nc2ccccn2)nc1 242688184 351828825 /nfs/dbraw/zinc/82/88/25/351828825.db2.gz VJTJVFFICHLTKX-UHFFFAOYSA-N 0 0 184.202 2.892 50 10 AFCARN c1cc(N=Nc2ccncc2)ccn1 254399745 351846948 /nfs/dbraw/zinc/84/69/48/351846948.db2.gz XUPMSLUFFIXCDA-UHFFFAOYSA-N 0 0 184.202 2.892 50 10 AFCARN [N-]=[N+]=NCCC(=O)c1ccc(F)cc1 75457362 371647347 /nfs/dbraw/zinc/64/73/47/371647347.db2.gz QKPJXYITELFOJV-UHFFFAOYSA-N 0 0 193.181 2.709 50 10 AFCARN CCC(C)(C)Oc1ccc(N)cc1 20507047 572224974 /nfs/dbraw/zinc/22/49/74/572224974.db2.gz ZSXKYRWOQCZEEX-UHFFFAOYSA-N 0 0 179.263 2.836 50 10 AFCARN Cc1ccc2c(c1)C(=O)c1cccnc1-2 281661 674076084 /nfs/dbraw/zinc/07/60/84/674076084.db2.gz VLDRRMZGWBOCNV-UHFFFAOYSA-N 0 0 195.221 2.601 50 10 AFCARN CC(C)[C@@H](C)Oc1ccc(N)cc1 87467533 573927669 /nfs/dbraw/zinc/92/76/69/573927669.db2.gz AHDPAPVJHYJCCE-SECBINFHSA-N 0 0 179.263 2.692 50 10 AFCARN CC(C)[C@H](C)Oc1ccc(N)cc1 87467534 573928968 /nfs/dbraw/zinc/92/89/68/573928968.db2.gz AHDPAPVJHYJCCE-VIFPVBQESA-N 0 0 179.263 2.692 50 10 AFCARN