smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[n+]1c2ccccc2cc2ccc3ccccc3c21 ZINC000004896195 170037523 /nfs/dbraw/zinc/03/75/23/170037523.db2.gz DAQOJIDTAMPMRA-UHFFFAOYSA-N 1 0 258.344 4.454 40 5 CIBBRO C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C ZINC000000000761 567886356 /nfs/dbraw/zinc/88/63/56/567886356.db2.gz CDXCCYNINPIWGE-AWEZNQCLSA-N 1 0 299.463 4.384 40 5 in-man CIBBRO CCCCC(C)(C)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 ZINC000254429052 567930717 /nfs/dbraw/zinc/93/07/17/567930717.db2.gz SCDJRFNCPPEKBJ-YQVWRLOYSA-N 1 0 282.492 4.381 40 5 CIBBRO C[N+](C)(CSc1ccccc1)Cc1ccccc1 ZINC000001688809 169742405 /nfs/dbraw/zinc/74/24/05/169742405.db2.gz FTZRCQHVKQRFSF-UHFFFAOYSA-N 1 0 258.410 4.013 40 5 CIBBRO CCc1ccc2ccc3c4ccccc4ccc3[n+]2c1 ZINC000001702788 567842172 /nfs/dbraw/zinc/84/21/72/567842172.db2.gz UJGMFRYSYMVEDN-UHFFFAOYSA-N 1 0 258.344 4.294 40 5 CIBBRO C[n+]1c2ccccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000001667641 567840636 /nfs/dbraw/zinc/84/06/36/567840636.db2.gz DKCXLLOKQVHSDT-UHFFFAOYSA-N 1 0 285.370 4.067 40 5 CIBBRO C[n+]1cccc2c3ccccc3c(-c3ccccc3)cc21 ZINC000001732565 567842650 /nfs/dbraw/zinc/84/26/50/567842650.db2.gz LISFFATVUWQAIU-UHFFFAOYSA-N 1 0 270.355 4.485 40 5 CIBBRO c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1 ZINC000003153795 169860923 /nfs/dbraw/zinc/86/09/23/169860923.db2.gz CYTLIRHZWTZJIZ-UHFFFAOYSA-N 1 0 270.355 4.329 40 5 CIBBRO CCC1=C(C)C(=S)S[N@@+]1(C)C1CCCCC1 ZINC000254483346 334475440 /nfs/dbraw/zinc/47/54/40/334475440.db2.gz FZKSXZSJUSHKNL-AWEZNQCLSA-N 1 0 256.460 4.439 40 5 CIBBRO CC[NH+](CC)C[C@H](O)c1cc2ccccc2c2ccccc21 ZINC000001569700 567838153 /nfs/dbraw/zinc/83/81/53/567838153.db2.gz NXXIVKQLLVZTGF-FQEVSTJZSA-N 1 0 293.410 4.368 40 5 CIBBRO CC[NH+](CC)C[C@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000001577139 567838411 /nfs/dbraw/zinc/83/84/11/567838411.db2.gz JPLXQPXBNXFWDK-FQEVSTJZSA-N 1 0 293.410 4.368 40 5 in-vitro CIBBRO Cc1ccc2[nH]c3c(c2c1)c(C)c1c[n+](C)ccc1c3C ZINC000001625771 567839821 /nfs/dbraw/zinc/83/98/21/567839821.db2.gz PIJUYOBCAZCMJB-UHFFFAOYSA-O 1 0 275.375 4.224 40 5 CIBBRO C[n+]1c2ccccc2c2ccccc2c1-c1ccccc1 ZINC000001672362 567841099 /nfs/dbraw/zinc/84/10/99/567841099.db2.gz ZTUYGWNSRFAZIN-UHFFFAOYSA-N 1 0 270.355 4.485 40 5 CIBBRO c1ccc([C@H]2OC3(C[N+]24CCCC4)CCCCC3)cc1 ZINC000004958330 567859279 /nfs/dbraw/zinc/85/92/79/567859279.db2.gz KYMSWDIHPXVDCD-QGZVFWFLSA-N 1 0 272.412 4.029 40 5 CIBBRO CC[N+](CC)(CC)CCCC[PH](CC)(CC)CC ZINC000150384294 529445475 /nfs/dbraw/zinc/44/54/75/529445475.db2.gz GQZISSIYKBNDGS-UHFFFAOYSA-N 1 0 276.469 4.453 40 5 CIBBRO C[C@@H](CC(c1ccccc1)c1ccccc1)[N+](C)(C)C ZINC000006487037 170205301 /nfs/dbraw/zinc/20/53/01/170205301.db2.gz DUMZYDKDUCHVRO-INIZCTEOSA-N 1 0 268.424 4.303 40 5 CIBBRO C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C ZINC000001705062 566947498 /nfs/dbraw/zinc/94/74/98/566947498.db2.gz CDXCCYNINPIWGE-CQSZACIVSA-N 1 0 299.463 4.384 40 5 in-man CIBBRO CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 ZINC000001570310 567837874 /nfs/dbraw/zinc/83/78/74/567837874.db2.gz JKVLPYULTVASNP-UHFFFAOYSA-O 1 0 291.374 4.104 40 5 CIBBRO CC[NH+](CC)C[C@@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000003953803 567854484 /nfs/dbraw/zinc/85/44/84/567854484.db2.gz JPLXQPXBNXFWDK-HXUWFJFHSA-N 1 0 293.410 4.368 40 5 in-vitro CIBBRO CCCCC[n+]1cccc2c3ccccc3ccc21 ZINC000003158071 567922779 /nfs/dbraw/zinc/92/27/79/567922779.db2.gz NBFNNEIOAMZIBI-UHFFFAOYSA-N 1 0 250.365 4.471 40 5 CIBBRO O[C@H](c1cc2ccccc2c2ccccc21)[C@@H]1CCCC[NH2+]1 ZINC000001706369 570383859 /nfs/dbraw/zinc/38/38/59/570383859.db2.gz QEGWQFNXIPIXKJ-VQTJNVASSA-N 1 0 291.394 4.169 40 5 CIBBRO c1ccc2nc3c(C[NH2+]C4CCCCC4)cccc3nc2c1 ZINC000085390828 179048098 /nfs/dbraw/zinc/04/80/98/179048098.db2.gz QBEJVHVPGYAQKU-UHFFFAOYSA-N 1 0 291.398 4.205 40 5 CIBBRO Cc1ccc[n+]2ccc3cc4ccccc4c(C)c3c12 ZINC000001609529 169724761 /nfs/dbraw/zinc/72/47/61/169724761.db2.gz TVAIMTBWXCKQQI-UHFFFAOYSA-N 1 0 258.344 4.349 40 5 CIBBRO c1ccc(C[N+]23CCC(CC2)[C@H]3c2ccccc2)cc1 ZINC000005551424 170112511 /nfs/dbraw/zinc/11/25/11/170112511.db2.gz POTUCZBKSDBSIL-IOJLRTSASA-N 1 0 264.392 4.168 40 5 CIBBRO CC[N+](C)(CC)[C@H](Cc1ccccc1)c1ccccc1 ZINC000006424794 170199808 /nfs/dbraw/zinc/19/98/08/170199808.db2.gz LVIVENWKHHIXBK-LJQANCHMSA-N 1 0 268.424 4.457 40 5 CIBBRO CC[NH+](CC)C[C@H](O)c1c2ccccc2cc2ccccc21 ZINC000001677544 567840894 /nfs/dbraw/zinc/84/08/94/567840894.db2.gz DIAUQQRVHZSKGU-IBGZPJMESA-N 1 0 293.410 4.368 40 5 CIBBRO C[N+](C)(C)Cc1cc2ccccc2c2ccccc12 ZINC000001681334 567841340 /nfs/dbraw/zinc/84/13/40/567841340.db2.gz FHCSOWVMEIMDLT-UHFFFAOYSA-N 1 0 250.365 4.199 40 5 CIBBRO CC[N+](CC)(CC)CCO[C@@H]1Cc2cccc3cccc1c23 ZINC000005469443 170102410 /nfs/dbraw/zinc/10/24/10/170102410.db2.gz XHUAMMWOJVLFAA-LJQANCHMSA-N 1 0 298.450 4.330 40 5 CIBBRO CC(C)CC[n+]1cccc2c3ccccc3ccc21 ZINC000003158070 567922448 /nfs/dbraw/zinc/92/24/48/567922448.db2.gz HPNDJACMFNQJOZ-UHFFFAOYSA-N 1 0 250.365 4.327 40 5 CIBBRO CC(C)(C)c1cc(C[N+](C)(C)C)cc(C(C)(C)C)c1O ZINC000005379840 170091753 /nfs/dbraw/zinc/09/17/53/170091753.db2.gz ZZNMDSFRUBJPPU-UHFFFAOYSA-O 1 0 278.460 4.193 40 5 CIBBRO C[C@H](CC(c1ccccc1)c1ccccc1)[N+](C)(C)C ZINC000001587669 567838760 /nfs/dbraw/zinc/83/87/60/567838760.db2.gz DUMZYDKDUCHVRO-MRXNPFEDSA-N 1 0 268.424 4.303 40 5 CIBBRO c1ccc([C@@H]2OC3(C[N+]24CCCC4)CCCCC3)cc1 ZINC000001621789 567839691 /nfs/dbraw/zinc/83/96/91/567839691.db2.gz KYMSWDIHPXVDCD-KRWDZBQOSA-N 1 0 272.412 4.029 40 5 CIBBRO Cc1c[n+]2c(s1)c1ccccc1c1ccccc12 ZINC000001653680 567840323 /nfs/dbraw/zinc/84/03/23/567840323.db2.gz IJTRTAMFHKXTPC-UHFFFAOYSA-N 1 0 250.346 4.102 40 5 CIBBRO Cc1ccccc1[C@@H](c1ccccc1Cl)[N+](C)(C)C ZINC000001664082 567840384 /nfs/dbraw/zinc/84/03/84/567840384.db2.gz BYYKOROLENOCID-KRWDZBQOSA-N 1 0 274.815 4.444 40 5 CIBBRO C[N+]1(Cc2ccccc2Cl)CCC[C@H]1c1cccnc1 ZINC000001718344 567842578 /nfs/dbraw/zinc/84/25/78/567842578.db2.gz DXGAGEUYMWYMTO-DIMJTDRSSA-N 1 0 287.814 4.217 40 5 CIBBRO C[N+]1(Cc2ccccc2Cl)CCC[C@@H]1c1cccnc1 ZINC000001718346 567842619 /nfs/dbraw/zinc/84/26/19/567842619.db2.gz DXGAGEUYMWYMTO-DIAVIDTQSA-N 1 0 287.814 4.217 40 5 CIBBRO CCCCC(C)(C)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 ZINC000254429049 567930812 /nfs/dbraw/zinc/93/08/12/567930812.db2.gz SCDJRFNCPPEKBJ-SCTDSRPQSA-N 1 0 282.492 4.381 40 5 CIBBRO C[NH+](C)CCC(=O)c1ccc2c(ccc3ccccc32)c1 ZINC000001594869 169721609 /nfs/dbraw/zinc/72/16/09/169721609.db2.gz FRAJJTCNKDPTIG-UHFFFAOYSA-N 1 0 277.367 4.127 40 5 CIBBRO CC[N+](CC)(CC)CCO[C@H]1Cc2cccc3cccc1c23 ZINC000005469446 170102366 /nfs/dbraw/zinc/10/23/66/170102366.db2.gz XHUAMMWOJVLFAA-IBGZPJMESA-N 1 0 298.450 4.330 40 5 CIBBRO CC[NH+](CC)C[C@@H](O)c1cc2ccccc2c2ccccc21 ZINC000005573200 170114930 /nfs/dbraw/zinc/11/49/30/170114930.db2.gz NXXIVKQLLVZTGF-HXUWFJFHSA-N 1 0 293.410 4.368 40 5 CIBBRO c1ccc(C[N+]23CCC(CC2)[C@@H]3c2ccccc2)cc1 ZINC000001585558 567838537 /nfs/dbraw/zinc/83/85/37/567838537.db2.gz POTUCZBKSDBSIL-GPJFCIFZSA-N 1 0 264.392 4.168 40 5 CIBBRO CC[N+](C)(CC)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001666020 567840587 /nfs/dbraw/zinc/84/05/87/567840587.db2.gz LVIVENWKHHIXBK-IBGZPJMESA-N 1 0 268.424 4.457 40 5 CIBBRO CCC[NH+](CCC)[C@H](C)c1cccc([N+](=O)[O-])c1C ZINC000090448149 570352483 /nfs/dbraw/zinc/35/24/83/570352483.db2.gz KMVJWKIYSGRGKD-CYBMUJFWSA-N 1 0 264.369 4.086 40 5 CIBBRO O[C@@H](c1cc2ccccc2c2ccccc21)[C@@H]1CCCC[NH2+]1 ZINC000001706368 570383628 /nfs/dbraw/zinc/38/36/28/570383628.db2.gz QEGWQFNXIPIXKJ-PMACEKPBSA-N 1 0 291.394 4.169 40 5 CIBBRO COc1ccc(C[N+](C)(C)Cc2ccc(Cl)cc2)cc1 ZINC000001684368 169741493 /nfs/dbraw/zinc/74/14/93/169741493.db2.gz RVUBUMYCMNPJLJ-UHFFFAOYSA-N 1 0 290.814 4.125 40 5 CIBBRO CC[NH+](CC)C[C@@H](O)c1ccc2c(ccc3ccccc32)c1 ZINC000005573203 170114942 /nfs/dbraw/zinc/11/49/42/170114942.db2.gz IXRRMAYEBUOWMD-HXUWFJFHSA-N 1 0 293.410 4.368 40 5 CIBBRO Cc1ccccc1[C@H](c1ccccc1Cl)[N+](C)(C)C ZINC000006523308 170209811 /nfs/dbraw/zinc/20/98/11/170209811.db2.gz BYYKOROLENOCID-QGZVFWFLSA-N 1 0 274.815 4.444 40 5 CIBBRO CCC1=C(C)C(=S)S[N@+]1(C)C1CCCCC1 ZINC000254483347 567072035 /nfs/dbraw/zinc/07/20/35/567072035.db2.gz FZKSXZSJUSHKNL-CQSZACIVSA-N 1 0 256.460 4.439 40 5 CIBBRO CC[NH+](CC)C[C@@H](O)c1c2ccccc2cc2ccccc21 ZINC000002045142 567844521 /nfs/dbraw/zinc/84/45/21/567844521.db2.gz DIAUQQRVHZSKGU-LJQANCHMSA-N 1 0 293.410 4.368 40 5 CIBBRO O[C@H](c1cc2ccccc2c2ccccc21)[C@H]1CCCC[NH2+]1 ZINC000001706367 570383893 /nfs/dbraw/zinc/38/38/93/570383893.db2.gz QEGWQFNXIPIXKJ-WOJBJXKFSA-N 1 0 291.394 4.169 40 5 CIBBRO Cc1cc(C)c(C[N+](C)(C)Cc2ccccc2)c(C)c1 ZINC000001664096 567840462 /nfs/dbraw/zinc/84/04/62/567840462.db2.gz AJPPFYQUENLEMK-UHFFFAOYSA-N 1 0 268.424 4.388 40 5 CIBBRO CC[N+]1(CC)Cc2cc3ccccc3c(Cl)c2C1 ZINC000000341142 567929517 /nfs/dbraw/zinc/92/95/17/567929517.db2.gz FELKSIYAEBVMAH-UHFFFAOYSA-N 1 0 260.788 4.363 40 5 CIBBRO O[C@@H](c1cc2ccccc2c2ccccc21)[C@H]1CCCC[NH2+]1 ZINC000001706366 570383696 /nfs/dbraw/zinc/38/36/96/570383696.db2.gz QEGWQFNXIPIXKJ-UXHICEINSA-N 1 0 291.394 4.169 40 5 CIBBRO CC[NH+](CC)C[C@H](O)c1ccc2c(ccc3ccccc32)c1 ZINC000001569670 567838064 /nfs/dbraw/zinc/83/80/64/567838064.db2.gz IXRRMAYEBUOWMD-FQEVSTJZSA-N 1 0 293.410 4.368 40 5 CIBBRO CC[N+](CC)(CC)CCOCc1cccc2ccccc21 ZINC000001667301 567840669 /nfs/dbraw/zinc/84/06/69/567840669.db2.gz OUVYJHALJJJXJU-UHFFFAOYSA-N 1 0 286.439 4.233 40 5 CIBBRO CC[N+](C)(CC)c1cccc(OC(=O)Nc2ccccc2)c1 ZINC000001718633 567842532 /nfs/dbraw/zinc/84/25/32/567842532.db2.gz UQPMDCLBVLKJRR-UHFFFAOYSA-O 1 0 299.394 4.274 40 5 CIBBRO CCCCC(C)(C)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@@H]12 ZINC000254429042 567930694 /nfs/dbraw/zinc/93/06/94/567930694.db2.gz SCDJRFNCPPEKBJ-JENIJYKNSA-N 1 0 282.492 4.381 40 5 CIBBRO CC(C)c1cccc(C(C)C)c1OCC[N+](C)(C)C ZINC000001707036 169746467 /nfs/dbraw/zinc/74/64/67/169746467.db2.gz NKRGNMQZCPLWMN-UHFFFAOYSA-N 1 0 264.433 4.018 40 5 CIBBRO CC[N+](C)(CC)CCN(Cc1ccccc1)c1ccccc1 ZINC000005333397 170086611 /nfs/dbraw/zinc/08/66/11/170086611.db2.gz CMZZGLBWWUQULE-UHFFFAOYSA-N 1 0 297.466 4.180 40 5 CIBBRO CCC1=C(C)C(=S)S[N+]1(C)C1CCCCC1 ZINC000005455507 170100505 /nfs/dbraw/zinc/10/05/05/170100505.db2.gz FZKSXZSJUSHKNL-UHFFFAOYSA-N 1 0 256.460 4.439 40 5 CIBBRO Cc1ccccc1C[C@@H](c1ccccc1C)[N+](C)(C)C ZINC000006523249 170210029 /nfs/dbraw/zinc/21/00/29/170210029.db2.gz SEJSQZNQGJZGFF-IBGZPJMESA-N 1 0 268.424 4.293 40 5 CIBBRO CCC[NH+](CCC)[C@@H](C)c1cccc([N+](=O)[O-])c1C ZINC000090448147 570352423 /nfs/dbraw/zinc/35/24/23/570352423.db2.gz KMVJWKIYSGRGKD-ZDUSSCGKSA-N 1 0 264.369 4.086 40 5 CIBBRO c1ccc2c(c1)[nH]c1c2cc[n+]2cc3ccccc3cc12 ZINC000002566203 566930245 /nfs/dbraw/zinc/93/02/45/566930245.db2.gz JUWHUYRMQCLHTN-UHFFFAOYSA-O 1 0 269.327 4.213 40 5 CIBBRO C[N+]1(Cc2csc(-c3ccc(Cl)cc3)n2)CCCC1 ZINC000000159231 567820643 /nfs/dbraw/zinc/82/06/43/567820643.db2.gz VTHAGCDNBPOVSY-UHFFFAOYSA-N 1 0 293.843 4.204 40 5 CIBBRO Cc1ccccc1C[C@H](c1ccccc1C)[N+](C)(C)C ZINC000001664097 567840484 /nfs/dbraw/zinc/84/04/84/567840484.db2.gz SEJSQZNQGJZGFF-LJQANCHMSA-N 1 0 268.424 4.293 40 5 CIBBRO C[N+](C)(C)CCCc1ccc2oc3ccccc3c2c1 ZINC000004913936 170040604 /nfs/dbraw/zinc/04/06/04/170040604.db2.gz INCGFBZUISPWCS-UHFFFAOYSA-N 1 0 268.380 4.225 40 5 CIBBRO Cc1c2ccccc2c(C)c2c1cc[n+]1ccccc21 ZINC000001627374 567839808 /nfs/dbraw/zinc/83/98/08/567839808.db2.gz ZFQCLHKWEJWKHY-UHFFFAOYSA-N 1 0 258.344 4.349 40 5 CIBBRO CCCCC(C)(C)OC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12 ZINC000254429045 567930788 /nfs/dbraw/zinc/93/07/88/567930788.db2.gz SCDJRFNCPPEKBJ-LNLFQRSKSA-N 1 0 282.492 4.381 40 5 CIBBRO