smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccco1 ZINC000012099142 558325585 /nfs/dbraw/zinc/32/55/85/558325585.db2.gz SRADEWOELQFXBI-UXHICEINSA-N 2 2 414.506 3.167 10 0 HGAELP O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccco1 ZINC000012099142 558325586 /nfs/dbraw/zinc/32/55/86/558325586.db2.gz SRADEWOELQFXBI-UXHICEINSA-N 2 2 414.506 3.167 10 0 HGAELP CCCOc1c(Br)cc(Br)cc1C[NH2+]CCC[NH2+]CCO ZINC000020967913 558425135 /nfs/dbraw/zinc/42/51/35/558425135.db2.gz HTZIQKKQSJMEDB-UHFFFAOYSA-N 2 2 424.177 3.062 10 0 HGAELP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340819 571317419 /nfs/dbraw/zinc/31/74/19/571317419.db2.gz NJQAIXLGIMMPBV-JOCHJYFZSA-N 2 2 400.542 3.216 10 0 HGAELP CC[NH+]1CCN(c2c(C(=O)c3ccccc3)c[nH+]c3cc4c(cc32)OCCO4)CC1 ZINC000006820089 132318035 /nfs/dbraw/zinc/31/80/35/132318035.db2.gz RJVWMRUHWPYIKJ-UHFFFAOYSA-N 2 2 403.482 3.379 10 0 HGAELP CCn1cc[nH+]c1CN(CC[NH+](C)C)C[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000020536697 523525729 /nfs/dbraw/zinc/52/57/29/523525729.db2.gz KEJJSGLBVAWECQ-FQEVSTJZSA-N 3 2 401.574 3.318 10 0 HGAELP CCn1cc[nH+]c1CN(CC[NH+](C)C)C[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000020536697 523525737 /nfs/dbraw/zinc/52/57/37/523525737.db2.gz KEJJSGLBVAWECQ-FQEVSTJZSA-N 3 2 401.574 3.318 10 0 HGAELP COc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731506 558586898 /nfs/dbraw/zinc/58/68/98/558586898.db2.gz HMKIDXROUDJFQY-UHFFFAOYSA-N 2 2 408.502 3.398 10 0 HGAELP COc1ccc(C(=O)C[N@H+]2c3ccccc3N(CC[NH+]3CCCCC3)C2=N)cc1OC ZINC000032600511 523595786 /nfs/dbraw/zinc/59/57/86/523595786.db2.gz GYXYIPBPNASSHB-UHFFFAOYSA-N 2 2 422.529 3.308 10 0 HGAELP COc1ccc(C(=O)C[N@@H+]2c3ccccc3N(CC[NH+]3CCCCC3)C2=N)cc1OC ZINC000032600511 523595796 /nfs/dbraw/zinc/59/57/96/523595796.db2.gz GYXYIPBPNASSHB-UHFFFAOYSA-N 2 2 422.529 3.308 10 0 HGAELP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873892 558418273 /nfs/dbraw/zinc/41/82/73/558418273.db2.gz RDYJPVCIAMQLGG-UHFFFAOYSA-N 2 2 423.351 3.017 10 0 HGAELP CC[NH+](CC)CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(OC)c(OC)c2)C1=N ZINC000032600733 520713775 /nfs/dbraw/zinc/71/37/75/520713775.db2.gz HLAKLPMUBDJDAV-UHFFFAOYSA-N 2 2 410.518 3.164 10 0 HGAELP CC[NH+](CC)CCN1c2ccccc2[N@H+](CC(=O)c2ccc(OC)c(OC)c2)C1=N ZINC000032600733 520713783 /nfs/dbraw/zinc/71/37/83/520713783.db2.gz HLAKLPMUBDJDAV-UHFFFAOYSA-N 2 2 410.518 3.164 10 0 HGAELP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340818 571317428 /nfs/dbraw/zinc/31/74/28/571317428.db2.gz NJQAIXLGIMMPBV-QFIPXVFZSA-N 2 2 400.542 3.216 10 0 HGAELP CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729678 558585795 /nfs/dbraw/zinc/58/57/95/558585795.db2.gz AFUMITLFMMZHCB-UHFFFAOYSA-N 2 2 419.489 3.230 10 0 HGAELP C[NH+]1CCN(C[C@@H](CO)[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000536953726 569064426 /nfs/dbraw/zinc/06/44/26/569064426.db2.gz LPIVVHXERSMXMC-SANMLTNESA-N 2 2 415.581 3.176 10 0 HGAELP CCC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2F)CC1 ZINC000036340820 571313908 /nfs/dbraw/zinc/31/39/08/571313908.db2.gz IBBWTZACTQOCOW-IBGZPJMESA-N 2 2 400.542 3.360 10 0 HGAELP CCn1cc[nH+]c1CN(CC[NH+](C)C)C[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000020536695 523525411 /nfs/dbraw/zinc/52/54/11/523525411.db2.gz KEJJSGLBVAWECQ-HXUWFJFHSA-N 3 2 401.574 3.318 10 0 HGAELP CCn1cc[nH+]c1CN(CC[NH+](C)C)C[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000020536695 523525420 /nfs/dbraw/zinc/52/54/20/523525420.db2.gz KEJJSGLBVAWECQ-HXUWFJFHSA-N 3 2 401.574 3.318 10 0 HGAELP CCC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2F)CC1 ZINC000036340821 571313941 /nfs/dbraw/zinc/31/39/41/571313941.db2.gz IBBWTZACTQOCOW-LJQANCHMSA-N 2 2 400.542 3.360 10 0 HGAELP OCC[NH2+]CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876517 558419402 /nfs/dbraw/zinc/41/94/02/558419402.db2.gz NMSCXXHQIVPWCL-UHFFFAOYSA-N 2 2 413.743 3.353 10 0 HGAELP COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)C=Cc2c[nH]c[nH+]2)Cc2ccccc2O1 ZINC000011782671 558275086 /nfs/dbraw/zinc/27/50/86/558275086.db2.gz HCFNDZZLLOWFID-YSESTWPTSA-N 2 2 418.497 3.184 10 0 HGAELP COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)C=Cc2c[nH]c[nH+]2)Cc2ccccc2O1 ZINC000011782671 558275089 /nfs/dbraw/zinc/27/50/89/558275089.db2.gz HCFNDZZLLOWFID-YSESTWPTSA-N 2 2 418.497 3.184 10 0 HGAELP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NCC[NH+]4CCCCC4)CC3)cn2)cc1C ZINC000035403677 569035573 /nfs/dbraw/zinc/03/55/73/569035573.db2.gz GGZFMYBICBOPRY-UHFFFAOYSA-N 2 2 421.589 3.180 10 0 HGAELP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NCC[NH+]4CCCCC4)CC3)cn2)cc1C ZINC000035403677 569035574 /nfs/dbraw/zinc/03/55/74/569035574.db2.gz GGZFMYBICBOPRY-UHFFFAOYSA-N 2 2 421.589 3.180 10 0 HGAELP CCCOc1c(Br)cc(C[NH2+]CCC[NH+]2CCOCC2)cc1OC ZINC000020968233 568460860 /nfs/dbraw/zinc/46/08/60/568460860.db2.gz RSKFJRGVFLHCSB-UHFFFAOYSA-N 2 2 401.345 3.058 10 0 HGAELP COc1cc(Br)cc(C[NH2+]CCC[NH2+]CCO)c1OCc1ccccc1 ZINC000013733295 558587536 /nfs/dbraw/zinc/58/75/36/558587536.db2.gz UZNUUFJHMWHSPC-UHFFFAOYSA-N 2 2 423.351 3.098 10 0 HGAELP Cc1nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340417 569141701 /nfs/dbraw/zinc/14/17/01/569141701.db2.gz VTRPNWAAWVJRMW-XMMPIXPASA-N 2 2 416.569 3.410 10 0 HGAELP COc1ccccc1[C@H]1C[N@H+](CCNC(=O)C=Cc2c[nH]c[nH+]2)Cc2ccccc2O1 ZINC000011782672 558275143 /nfs/dbraw/zinc/27/51/43/558275143.db2.gz HCFNDZZLLOWFID-BREAQWACSA-N 2 2 418.497 3.184 10 0 HGAELP COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)C=Cc2c[nH]c[nH+]2)Cc2ccccc2O1 ZINC000011782672 558275145 /nfs/dbraw/zinc/27/51/45/558275145.db2.gz HCFNDZZLLOWFID-BREAQWACSA-N 2 2 418.497 3.184 10 0 HGAELP CCC(CC)C[N@@H+]1CCOc2ccc(C[NH+]3CCN(c4ncccn4)CC3)cc2C1 ZINC000011840449 132351333 /nfs/dbraw/zinc/35/13/33/132351333.db2.gz KXDHOIXRXCBJKE-UHFFFAOYSA-N 2 2 409.578 3.429 10 0 HGAELP CCC(CC)C[N@H+]1CCOc2ccc(C[NH+]3CCN(c4ncccn4)CC3)cc2C1 ZINC000011840449 132351335 /nfs/dbraw/zinc/35/13/35/132351335.db2.gz KXDHOIXRXCBJKE-UHFFFAOYSA-N 2 2 409.578 3.429 10 0 HGAELP C[NH+]1CCN(C[C@H](CO)[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000675058558 569258662 /nfs/dbraw/zinc/25/86/62/569258662.db2.gz LPIVVHXERSMXMC-AREMUKBSSA-N 2 2 415.581 3.176 10 0 HGAELP Cc1cc(C)nc(C[NH2+]Cc2cccc(OC[C@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012303673 568464831 /nfs/dbraw/zinc/46/48/31/568464831.db2.gz GPEMIEKBOPEVCP-JOCHJYFZSA-N 2 2 412.578 3.387 10 0 HGAELP Cc1cc(C)nc(C[NH2+]Cc2cccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012303673 568464833 /nfs/dbraw/zinc/46/48/33/568464833.db2.gz GPEMIEKBOPEVCP-JOCHJYFZSA-N 2 2 412.578 3.387 10 0 HGAELP Cc1nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340418 569141668 /nfs/dbraw/zinc/14/16/68/569141668.db2.gz VTRPNWAAWVJRMW-DEOSSOPVSA-N 2 2 416.569 3.410 10 0 HGAELP Cc1cc(C)nc(C[NH2+]Cc2cccc(OC[C@@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012303674 568464942 /nfs/dbraw/zinc/46/49/42/568464942.db2.gz GPEMIEKBOPEVCP-QFIPXVFZSA-N 2 2 412.578 3.387 10 0 HGAELP Cc1cc(C)nc(C[NH2+]Cc2cccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012303674 568464943 /nfs/dbraw/zinc/46/49/43/568464943.db2.gz GPEMIEKBOPEVCP-QFIPXVFZSA-N 2 2 412.578 3.387 10 0 HGAELP