smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCNc1cc(C)ccn1 43561409 537847289 /nfs/dbraw/zinc/84/72/89/537847289.db2.gz PNVNMUJYHUVIHD-UHFFFAOYSA-N 0 1 178.279 2.992 20 0 AFADMN CCCC[C@@H](C)NCc1cc(C)on1 44692915 537852479 /nfs/dbraw/zinc/85/24/79/537852479.db2.gz VENHCOHTSJWGFW-SECBINFHSA-N 0 1 196.294 2.651 20 0 AFADMN CCCC[C@H](C)NCc1cc(C)on1 44692916 537854698 /nfs/dbraw/zinc/85/46/98/537854698.db2.gz VENHCOHTSJWGFW-VIFPVBQESA-N 0 1 196.294 2.651 20 0 AFADMN CP(C)Cc1ccccc1 115957950 537972041 /nfs/dbraw/zinc/97/20/41/537972041.db2.gz WTHDANPEBBZWQC-UHFFFAOYSA-N 0 1 152.177 2.928 20 0 AFADMN C[C@@H]1CCC[C@@H](C)C1NCC(F)F 147274436 538003298 /nfs/dbraw/zinc/00/32/98/538003298.db2.gz GEXFUJJQBWDIQL-HTQZYQBOSA-N 0 1 191.265 2.666 20 0 AFADMN C[C@H]1CCC[C@H](C)C1NCC(F)F 147274237 538005811 /nfs/dbraw/zinc/00/58/11/538005811.db2.gz GEXFUJJQBWDIQL-YUMQZZPRSA-N 0 1 191.265 2.666 20 0 AFADMN C[C@@H]1CCC[N@@H+](Cc2ccsc2)C1 150069098 538012915 /nfs/dbraw/zinc/01/29/15/538012915.db2.gz PUCSSTXXGGXMCH-SNVBAGLBSA-N 0 1 195.331 2.980 20 0 AFADMN Cc1cc(CNCCCC(C)C)no1 162089600 538068398 /nfs/dbraw/zinc/06/83/98/538068398.db2.gz MZWRYIUWAIJBEI-UHFFFAOYSA-N 0 1 196.294 2.509 20 0 AFADMN Cc1ccnc(NC[C@H]2CC2(C)C)c1 230147552 538203702 /nfs/dbraw/zinc/20/37/02/538203702.db2.gz FZRMMRDXSPSGFS-SNVBAGLBSA-N 0 1 190.290 2.848 20 0 AFADMN Cc1ccnc(NC[C@@H]2CC2(C)C)c1 230147549 538204527 /nfs/dbraw/zinc/20/45/27/538204527.db2.gz FZRMMRDXSPSGFS-JTQLQIEISA-N 0 1 190.290 2.848 20 0 AFADMN CC(C)=CCN[C@@H](C)c1nccs1 230639375 538211455 /nfs/dbraw/zinc/21/14/55/538211455.db2.gz FEDYXSBLVYQMKP-VIFPVBQESA-N 0 1 196.319 2.760 20 0 AFADMN CC(C)=CCN[C@H](C)c1nccs1 230639383 538212347 /nfs/dbraw/zinc/21/23/47/538212347.db2.gz FEDYXSBLVYQMKP-SECBINFHSA-N 0 1 196.319 2.760 20 0 AFADMN CCC[C@H](CC)NCc1ncc(C)o1 231787874 538219625 /nfs/dbraw/zinc/21/96/25/538219625.db2.gz XTLUHSFBGVTULL-JTQLQIEISA-N 0 1 196.294 2.651 20 0 AFADMN CCC[C@@H](CC)NCc1ncc(C)o1 231787871 538219938 /nfs/dbraw/zinc/21/99/38/538219938.db2.gz XTLUHSFBGVTULL-SNVBAGLBSA-N 0 1 196.294 2.651 20 0 AFADMN CCC(CC)CNCc1ncc(C)o1 231787779 538220247 /nfs/dbraw/zinc/22/02/47/538220247.db2.gz KGSAHGQYPQNRHH-UHFFFAOYSA-N 0 1 196.294 2.509 20 0 AFADMN Cc1cnc(CN[C@H](C)CC(C)C)o1 231787951 538220584 /nfs/dbraw/zinc/22/05/84/538220584.db2.gz JIDFHLYOUVCRPJ-SECBINFHSA-N 0 1 196.294 2.507 20 0 AFADMN Cc1cnc(CN[C@@H](C)CC(C)C)o1 231787947 538221165 /nfs/dbraw/zinc/22/11/65/538221165.db2.gz JIDFHLYOUVCRPJ-VIFPVBQESA-N 0 1 196.294 2.507 20 0 AFADMN Cc1cnc(CNCCCC(C)C)o1 232544541 538225873 /nfs/dbraw/zinc/22/58/73/538225873.db2.gz VPLWOWBPSOHROQ-UHFFFAOYSA-N 0 1 196.294 2.509 20 0 AFADMN CC(C)=CCNCc1ccc(C)o1 232615342 538226596 /nfs/dbraw/zinc/22/65/96/538226596.db2.gz LOPGAUYBFCWQLU-UHFFFAOYSA-N 0 1 179.263 2.644 20 0 AFADMN CC(C)=CCNCc1occc1C 232620332 538229295 /nfs/dbraw/zinc/22/92/95/538229295.db2.gz WNBUDZUPEMGBDK-UHFFFAOYSA-N 0 1 179.263 2.644 20 0 AFADMN CCc1ccc(CNCC=C(C)C)o1 234158864 538237321 /nfs/dbraw/zinc/23/73/21/538237321.db2.gz RHRKYXTYYDLSJU-UHFFFAOYSA-N 0 1 193.290 2.898 20 0 AFADMN Cc1cnc(CNCCC(C)(C)C)o1 235807982 538246498 /nfs/dbraw/zinc/24/64/98/538246498.db2.gz LNFLXBLVGWSRGG-UHFFFAOYSA-N 0 1 196.294 2.509 20 0 AFADMN C[C@H]1[C@H](C)CCC[C@H]1NCC(F)F 252450368 538269142 /nfs/dbraw/zinc/26/91/42/538269142.db2.gz JZXSAFKCZLEBDM-HRDYMLBCSA-N 0 1 191.265 2.666 20 0 AFADMN C[C@@H]1[C@@H](NCC(F)F)CCC[C@H]1C 252450369 538269375 /nfs/dbraw/zinc/26/93/75/538269375.db2.gz JZXSAFKCZLEBDM-VGMNWLOBSA-N 0 1 191.265 2.666 20 0 AFADMN CC(C)N(C)Cc1cc(F)ccc1F 260220721 538293741 /nfs/dbraw/zinc/29/37/41/538293741.db2.gz VFWCHJDUJLKRNV-UHFFFAOYSA-N 0 1 199.244 2.805 20 0 AFADMN CCCCCN1CCC=C(F)C1 379334967 538353506 /nfs/dbraw/zinc/35/35/06/538353506.db2.gz QXNNOPQAOFDXNK-UHFFFAOYSA-N 0 1 171.259 2.736 20 0 AFADMN CCC(C)(C)N(C)Cc1nccs1 379354019 538360033 /nfs/dbraw/zinc/36/00/33/538360033.db2.gz HFSOYZJAGKHRHB-UHFFFAOYSA-N 0 1 198.335 2.764 20 0 AFADMN CCCN(CC)Cc1ncc(C)s1 379357864 538364868 /nfs/dbraw/zinc/36/48/68/538364868.db2.gz SXPZJUHEPAILFK-UHFFFAOYSA-N 0 1 198.335 2.683 20 0 AFADMN CCCCN(C)Cc1ncc(C)s1 379376095 538372153 /nfs/dbraw/zinc/37/21/53/538372153.db2.gz RUIXOKMJRLRSBI-UHFFFAOYSA-N 0 1 198.335 2.683 20 0 AFADMN CCN(Cc1ccc(Cl)o1)C1CC1 379378156 538372224 /nfs/dbraw/zinc/37/22/24/538372224.db2.gz AATYDNTWESECBK-UHFFFAOYSA-N 0 1 199.681 2.917 20 0 AFADMN CC[C@H](NCCF)c1ccc(F)cc1 379496462 538412096 /nfs/dbraw/zinc/41/20/96/538412096.db2.gz FQIDEFQXXCJCDO-NSHDSACASA-N 0 1 199.244 2.836 20 0 AFADMN CC[C@@H](NCCF)c1cccc(F)c1 379508206 538412397 /nfs/dbraw/zinc/41/23/97/538412397.db2.gz OFIPVGOBOWKPDO-LLVKDONJSA-N 0 1 199.244 2.836 20 0 AFADMN CC[C@H](NCCF)c1cccc(F)c1 379508207 538412767 /nfs/dbraw/zinc/41/27/67/538412767.db2.gz OFIPVGOBOWKPDO-NSHDSACASA-N 0 1 199.244 2.836 20 0 AFADMN Cc1cc(CN[C@H](C)CF)ccc1F 379647831 538426150 /nfs/dbraw/zinc/42/61/50/538426150.db2.gz AYVUVKMTARKTEY-SECBINFHSA-N 0 1 199.244 2.582 20 0 AFADMN CCC[C@@H](C)Sc1nnc(CC)[nH]1 388323761 538431218 /nfs/dbraw/zinc/43/12/18/538431218.db2.gz YOYWEOHQNPAIRB-SSDOTTSWSA-N 0 1 199.323 2.648 20 0 AFADMN CCC[C@@H](C)Sc1nc(CC)n[nH]1 388323761 538431219 /nfs/dbraw/zinc/43/12/19/538431219.db2.gz YOYWEOHQNPAIRB-SSDOTTSWSA-N 0 1 199.323 2.648 20 0 AFADMN CCC[C@H](C)Sc1nnc(CC)[nH]1 388323762 538431165 /nfs/dbraw/zinc/43/11/65/538431165.db2.gz YOYWEOHQNPAIRB-ZETCQYMHSA-N 0 1 199.323 2.648 20 0 AFADMN CCC[C@H](C)Sc1nc(CC)n[nH]1 388323762 538431166 /nfs/dbraw/zinc/43/11/66/538431166.db2.gz YOYWEOHQNPAIRB-ZETCQYMHSA-N 0 1 199.323 2.648 20 0 AFADMN CCN(Cc1nccs1)C1CCC1 388284369 538431324 /nfs/dbraw/zinc/43/13/24/538431324.db2.gz PIMLRWCZJAHJKN-UHFFFAOYSA-N 0 1 196.319 2.518 20 0 AFADMN CC(C)C[C@H](C)CSc1cn[nH]n1 388598391 538434724 /nfs/dbraw/zinc/43/47/24/538434724.db2.gz DRWZYXFUKLHSNP-QMMMGPOBSA-N 0 1 199.323 2.579 20 0 AFADMN CC(C)C[C@@H](C)CSc1cn[nH]n1 388598389 538434841 /nfs/dbraw/zinc/43/48/41/538434841.db2.gz DRWZYXFUKLHSNP-MRVPVSSYSA-N 0 1 199.323 2.579 20 0 AFADMN CCc1nnc(SC[C@@H](C)CC)[nH]1 388620809 538435044 /nfs/dbraw/zinc/43/50/44/538435044.db2.gz HAUKFYGTJGZPGL-ZETCQYMHSA-N 0 1 199.323 2.505 20 0 AFADMN CCc1n[nH]c(SC[C@@H](C)CC)n1 388620809 538435045 /nfs/dbraw/zinc/43/50/45/538435045.db2.gz HAUKFYGTJGZPGL-ZETCQYMHSA-N 0 1 199.323 2.505 20 0 AFADMN CCc1nnc(SC[C@H](C)CC)[nH]1 388620807 538435231 /nfs/dbraw/zinc/43/52/31/538435231.db2.gz HAUKFYGTJGZPGL-SSDOTTSWSA-N 0 1 199.323 2.505 20 0 AFADMN CCc1n[nH]c(SC[C@H](C)CC)n1 388620807 538435233 /nfs/dbraw/zinc/43/52/33/538435233.db2.gz HAUKFYGTJGZPGL-SSDOTTSWSA-N 0 1 199.323 2.505 20 0 AFADMN CC[C@@H](C)N(C)Cc1ncc(C)s1 388687521 538435992 /nfs/dbraw/zinc/43/59/92/538435992.db2.gz KAHFXFTUYXEQIV-MRVPVSSYSA-N 0 1 198.335 2.682 20 0 AFADMN CC[C@H](C)N(C)Cc1ncc(C)s1 388687628 538436484 /nfs/dbraw/zinc/43/64/84/538436484.db2.gz KAHFXFTUYXEQIV-QMMMGPOBSA-N 0 1 198.335 2.682 20 0 AFADMN CCC(C)(C)CNCc1ncc(C)o1 389294499 538440472 /nfs/dbraw/zinc/44/04/72/538440472.db2.gz JLKCWYZLMAUJNX-UHFFFAOYSA-N 0 1 196.294 2.509 20 0 AFADMN CCCc1cccc(CNCCF)c1 389268618 538440657 /nfs/dbraw/zinc/44/06/57/538440657.db2.gz KPDWEBSMGUHIPH-UHFFFAOYSA-N 0 1 195.281 2.698 20 0 AFADMN Cc1nc([C@H](C)NC2CC2)c(C)s1 20083172 541301415 /nfs/dbraw/zinc/30/14/15/541301415.db2.gz UISZJHMFZLLZBE-LURJTMIESA-N 0 1 196.319 2.573 20 0 AFADMN CCN(C)Cc1ccccc1Cl 144173238 541306200 /nfs/dbraw/zinc/30/62/00/541306200.db2.gz QBPDLGOLQLVCKY-UHFFFAOYSA-N 0 1 183.682 2.792 20 0 AFADMN CC(O)=C1CCCC2(CCCC2)C1=O 306237836 541328144 /nfs/dbraw/zinc/32/81/44/541328144.db2.gz FYOSKKTUDDJSQP-SNVBAGLBSA-N 0 1 194.274 2.505 20 0 AFADMN CC(O)=C1CCCC2(CCCC2)C1=O 306237835 541328190 /nfs/dbraw/zinc/32/81/90/541328190.db2.gz FYOSKKTUDDJSQP-JTQLQIEISA-N 0 1 194.274 2.505 20 0 AFADMN CC(O)=C1CCC2(CCCCC2)C1=O 307021189 541330448 /nfs/dbraw/zinc/33/04/48/541330448.db2.gz GCBBNEKQMLUTGD-JTQLQIEISA-N 0 1 194.274 2.505 20 0 AFADMN CC(O)=C1CCC2(CCCCC2)C1=O 307021196 541330465 /nfs/dbraw/zinc/33/04/65/541330465.db2.gz GCBBNEKQMLUTGD-SNVBAGLBSA-N 0 1 194.274 2.505 20 0 AFADMN CC(C)NCc1csc(C(C)C)n1 40447582 756963771 /nfs/dbraw/zinc/96/37/71/756963771.db2.gz LRVOFDCDORORFL-UHFFFAOYSA-N 0 1 198.335 2.765 20 0 AFADMN C[C@H](NCc1ccoc1)C1(Cl)CC1 695695398 757409867 /nfs/dbraw/zinc/40/98/67/757409867.db2.gz FPXJUWCPUKLCMU-QMMMGPOBSA-N 0 1 199.681 2.529 20 0 AFADMN C[C@H](NCc1ccco1)C1(Cl)CC1 695697481 757413170 /nfs/dbraw/zinc/41/31/70/757413170.db2.gz SYHAJYNBHMOVSL-QMMMGPOBSA-N 0 1 199.681 2.529 20 0 AFADMN C[C@@H](NCc1ccoc1)C1(Cl)CC1 695695397 757415127 /nfs/dbraw/zinc/41/51/27/757415127.db2.gz FPXJUWCPUKLCMU-MRVPVSSYSA-N 0 1 199.681 2.529 20 0 AFADMN C[C@@H](NCc1ccco1)C1(Cl)CC1 695697478 757415358 /nfs/dbraw/zinc/41/53/58/757415358.db2.gz SYHAJYNBHMOVSL-MRVPVSSYSA-N 0 1 199.681 2.529 20 0 AFADMN C[C@@H](N[C@H]1C=CCC1)c1nccs1 698283253 757455463 /nfs/dbraw/zinc/45/54/63/757455463.db2.gz HAJYRMDPEXRQSX-BDAKNGLRSA-N 0 1 194.303 2.512 20 0 AFADMN C[C@H](N[C@@H]1C=CCC1)c1nccs1 698283254 757455678 /nfs/dbraw/zinc/45/56/78/757455678.db2.gz HAJYRMDPEXRQSX-DTWKUNHWSA-N 0 1 194.303 2.512 20 0 AFADMN C[C@H](N[C@H]1C=CCC1)c1nccs1 698283256 757456652 /nfs/dbraw/zinc/45/66/52/757456652.db2.gz HAJYRMDPEXRQSX-IUCAKERBSA-N 0 1 194.303 2.512 20 0 AFADMN C[C@@H](N[C@@H]1C=CCC1)c1nccs1 698283258 757458311 /nfs/dbraw/zinc/45/83/11/757458311.db2.gz HAJYRMDPEXRQSX-RKDXNWHRSA-N 0 1 194.303 2.512 20 0 AFADMN Cc1csc([C@@H](C)NC2(C)CC2)n1 1118863184 757720361 /nfs/dbraw/zinc/72/03/61/757720361.db2.gz JNIIITPQLJKLNX-MRVPVSSYSA-N 0 1 196.319 2.655 20 0 AFADMN Cc1csc([C@H](C)NC2(C)CC2)n1 1118863185 757726084 /nfs/dbraw/zinc/72/60/84/757726084.db2.gz JNIIITPQLJKLNX-QMMMGPOBSA-N 0 1 196.319 2.655 20 0 AFADMN CCN1CCc2ccc(Cl)cc2C1 74448526 573343283 /nfs/dbraw/zinc/34/32/83/573343283.db2.gz AUCCPVQRMWXZQI-UHFFFAOYSA-N 0 1 195.693 2.718 20 0 AFADMN CC[C@@H](C)CN1CC(C(F)(F)F)C1 393548086 573057946 /nfs/dbraw/zinc/05/79/46/573057946.db2.gz KNGZZMIASIXJSR-SSDOTTSWSA-N 0 1 195.228 2.527 20 0 AFADMN Fc1ccc2nc(CC3CC3)[nH]c2c1 82821776 573216749 /nfs/dbraw/zinc/21/67/49/573216749.db2.gz YWRDYXGMJJBVTR-UHFFFAOYSA-N 0 1 190.221 2.655 20 0 AFADMN Cc1occc1CN1CC2(CCC2)C1 1206186558 762061094 /nfs/dbraw/zinc/06/10/94/762061094.db2.gz MHBFXKCRXAOKBC-UHFFFAOYSA-N 0 1 191.274 2.574 20 0 AFADMN CC(C)c1nc(CNC2CC2)cs1 26511147 1169061783 /nfs/dbraw/zinc/06/17/83/1169061783.db2.gz ZXYRQFGHJSELJX-UHFFFAOYSA-N 0 1 196.319 2.519 20 0 AFADMN Cc1nnc(SC2CCCCC2)[nH]1 96550066 1169132801 /nfs/dbraw/zinc/13/28/01/1169132801.db2.gz YEOYWSPJSOITLH-UHFFFAOYSA-N 0 1 197.307 2.538 20 0 AFADMN Cc1ccc(F)cc1CN[C@H](C)CF 393679944 673960763 /nfs/dbraw/zinc/96/07/63/673960763.db2.gz WCFAAEZYFOTIOQ-SECBINFHSA-N 0 1 199.244 2.582 20 0 AFADMN CC(C)(C)[C@H](N)c1cc(C2CC2)no1 705255123 673986002 /nfs/dbraw/zinc/98/60/02/673986002.db2.gz MPTAKKPKQPXAOW-SNVBAGLBSA-N 0 1 194.278 2.598 20 0 AFADMN CC(C)(C)[C@@H](N)c1cc(C2CC2)no1 705255120 673986158 /nfs/dbraw/zinc/98/61/58/673986158.db2.gz MPTAKKPKQPXAOW-JTQLQIEISA-N 0 1 194.278 2.598 20 0 AFADMN Cc1cccc(NC[C@H]2C=CCC2)n1 711778837 674003802 /nfs/dbraw/zinc/00/38/02/674003802.db2.gz RMWLNKULMDAFPZ-NSHDSACASA-N 0 1 188.274 2.768 20 0 AFADMN Cc1cccc(NC[C@@H]2C=CCC2)n1 711778836 674004016 /nfs/dbraw/zinc/00/40/16/674004016.db2.gz RMWLNKULMDAFPZ-LLVKDONJSA-N 0 1 188.274 2.768 20 0 AFADMN Cc1ccnc(NC[C@H]2C=CCC2)c1 711780424 674004072 /nfs/dbraw/zinc/00/40/72/674004072.db2.gz ZAENZCOGWCDEID-NSHDSACASA-N 0 1 188.274 2.768 20 0 AFADMN Cc1ccnc(NC[C@@H]2C=CCC2)c1 711780423 674004166 /nfs/dbraw/zinc/00/41/66/674004166.db2.gz ZAENZCOGWCDEID-LLVKDONJSA-N 0 1 188.274 2.768 20 0 AFADMN C=C/C=C/CCNc1cc(C)ccn1 713489071 674013980 /nfs/dbraw/zinc/01/39/80/674013980.db2.gz ZXPKYSCXBNTTTO-SNAWJCMRSA-N 0 1 188.274 2.934 20 0 AFADMN C=C/C=C\CCNc1cc(C)ccn1 713489070 674014159 /nfs/dbraw/zinc/01/41/59/674014159.db2.gz 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