NPASS drugs

Drug Information

Drug ID:	NPD7951
Drug Name:	Ergoloid
Molecular Formula:	C35H41N5O5.2C32H43N5O5.C31H41N5O5
Canonical SMILES:	CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C.CCC([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C
Standard InCHI:	"InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+/m1111/s1"
Standard InCHIKey:	ZQLJWTRXKINMIN-BEJKIDSHSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7951

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	128012
0.1-0.2	80553
0.2-0.3	3059
0.3-0.4	58
0.4-0.5	44
0.5-0.6	7
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6555	NPC56109
Remote Similarity	0.6555	NPC306412
Remote Similarity	0.6555	NPC203217
Remote Similarity	0.6134	NPC155444
Remote Similarity	0.6134	NPC224542
Remote Similarity	0.6134	NPC137993
Remote Similarity	0.608	NPC557604
Remote Similarity	0.5917	NPC527902
Remote Similarity	0.5887	NPC273359
Remote Similarity	0.5887	NPC191382
Remote Similarity	0.5887	NPC230554
Remote Similarity	0.5484	NPC58642
Remote Similarity	0.5484	NPC49336
Remote Similarity	0.5484	NPC249875

Drug Structure

NPD7951 OpenBabel08211712032D 182207 0 0 1 0 0 0 0 0999 V2000 20.9204 -6.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5464 -7.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8185 -2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0937 -0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1374 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3499 -1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3737 -6.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1889 -6.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4372 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6497 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1885 -6.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5589 -6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2110 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3439 -5.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9932 -2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8182 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1887 -3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5588 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6333 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8908 -6.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6934 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3735 -3.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6331 -4.8827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1885 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0033 -4.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5587 -5.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0034 -3.9415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2493 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7616 -5.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3737 -4.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4905 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2057 -4.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5604 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2055 -5.3780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8053 -5.4621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7440 -4.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3481 -4.8829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8184 -3.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4618 -5.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5491 -4.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4904 -6.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9058 -3.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0212 -3.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4283 -6.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9748 -6.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -9.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -10.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -15.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -15.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 -10.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2735 -14.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -14.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4743 -14.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0730 -14.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -14.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -13.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -10.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 -13.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -11.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 -11.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -11.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -10.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -15.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2747 -11.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 -12.7764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4747 -13.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -12.7768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0735 -13.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -11.8536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5483 -11.7181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0450 -13.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2741 -12.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 -13.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -11.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -12.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -13.2614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9833 -13.3433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8730 -12.7778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -12.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 -11.3919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -12.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -12.4051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -14.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -11.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -11.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -13.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -7.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -6.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2735 -5.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4743 -5.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0730 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -5.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 -2.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -3.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -2.1180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2747 -3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 -4.1144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4747 -4.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -4.1148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0735 -4.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -3.1917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0450 -4.9325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2741 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -3.0561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2352 -4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -4.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9833 -4.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8730 -4.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -4.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 -2.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -3.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -5.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -2.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -2.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -5.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -5.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0365 -9.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4120 -9.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8242 -14.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4191 -14.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1737 -9.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5700 -13.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9437 -13.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7710 -13.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3692 -13.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9027 -13.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7920 -12.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1730 -12.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7718 -10.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3703 -10.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3741 -10.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0985 -9.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4675 -14.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5711 -10.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3739 -11.8241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7713 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9723 -11.8245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3697 -12.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9726 -10.9017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3438 -12.6420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5706 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8469 -10.7662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5328 -12.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9089 -11.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5031 -11.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8509 -12.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2818 -12.3909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1689 -11.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6920 -11.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1735 -10.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6573 -11.9552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5334 -11.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5326 -13.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2224 -10.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0322 -10.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6705 -13.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0961 -12.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7920 -5.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3478 -6.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0734 -7.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8065 -13.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -14.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -15.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8065 -4.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -6.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -6.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1021 -12.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3734 -13.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0183 -14.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 29 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 6 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 16 1 6 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 17 1 1 0 0 0 27 38 1 0 0 0 0 28 15 1 1 0 0 0 28 32 1 0 0 0 0 28 40 1 0 0 0 0 29 35 1 1 0 0 0 29 39 1 0 0 0 0 31 37 2 3 0 0 0 31 41 1 0 0 0 0 32 39 1 0 0 0 0 32 42 2 0 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 33 43 2 0 0 0 0 34 20 1 6 0 0 0 34 37 1 0 0 0 0 34 45 1 0 0 0 0 35 40 1 0 0 0 0 35 44 1 1 0 0 0 35 45 1 0 0 0 0 36171 1 0 0 0 0 41172 1 0 0 0 0 44173 1 0 0 0 0 46 62 1 0 0 0 0 47 62 1 0 0 0 0 48 63 1 0 0 0 0 49 63 1 0 0 0 0 50 80 1 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 53 66 1 0 0 0 0 54 68 2 0 0 0 0 55 71 1 0 0 0 0 56 81 1 0 0 0 0 57 62 1 0 0 0 0 58 65 1 0 0 0 0 59 64 1 0 0 0 0 60 64 2 0 0 0 0 60 78 1 0 0 0 0 61 65 1 0 0 0 0 61 80 1 0 0 0 0 64 72 1 0 0 0 0 65 73 1 1 0 0 0 66 67 1 0 0 0 0 66 72 2 0 0 0 0 67 58 1 1 0 0 0 67 69 1 0 0 0 0 68 72 1 0 0 0 0 68 78 1 0 0 0 0 69 59 1 6 0 0 0 69 80 1 0 0 0 0 70 57 1 6 0 0 0 70 74 1 0 0 0 0 70 82 1 0 0 0 0 71 77 1 6 0 0 0 71 81 1 0 0 0 0 73 79 2 3 0 0 0 73 83 1 0 0 0 0 74 81 1 0 0 0 0 74 84 2 0 0 0 0 75 76 1 0 0 0 0 75 82 1 0 0 0 0 75 85 2 0 0 0 0 76 63 1 1 0 0 0 76 79 1 0 0 0 0 76 87 1 0 0 0 0 77 82 1 0 0 0 0 77 86 1 6 0 0 0 77 87 1 0 0 0 0 78174 1 0 0 0 0 83175 1 0 0 0 0 86176 1 0 0 0 0 88 93 1 0 0 0 0 89104 1 0 0 0 0 90104 1 0 0 0 0 91105 1 0 0 0 0 92122 1 0 0 0 0 93105 1 0 0 0 0 94 96 2 0 0 0 0 94 97 1 0 0 0 0 95 98 1 0 0 0 0 95 99 1 0 0 0 0 96108 1 0 0 0 0 97110 2 0 0 0 0 98112 1 0 0 0 0 99123 1 0 0 0 0 100107 1 0 0 0 0 101106 1 0 0 0 0 102106 2 0 0 0 0 102120 1 0 0 0 0 103107 1 0 0 0 0 103122 1 0 0 0 0 106113 1 0 0 0 0 107115 1 1 0 0 0 108109 1 0 0 0 0 108113 2 0 0 0 0 109100 1 1 0 0 0 109111 1 0 0 0 0 110113 1 0 0 0 0 110120 1 0 0 0 0 111101 1 6 0 0 0 111122 1 0 0 0 0 112119 1 6 0 0 0 112123 1 0 0 0 0 114105 1 6 0 0 0 114116 1 0 0 0 0 114124 1 0 0 0 0 115121 2 3 0 0 0 115125 1 0 0 0 0 116123 1 0 0 0 0 116126 2 0 0 0 0 117118 1 0 0 0 0 117124 1 0 0 0 0 117127 2 0 0 0 0 118104 1 1 0 0 0 118121 1 0 0 0 0 118129 1 0 0 0 0 119124 1 0 0 0 0 119128 1 6 0 0 0 119129 1 0 0 0 0 120177 1 0 0 0 0 125178 1 0 0 0 0 128179 1 0 0 0 0 130145 1 0 0 0 0 131145 1 0 0 0 0 132146 1 0 0 0 0 133146 1 0 0 0 0 134163 1 0 0 0 0 135137 2 0 0 0 0 135138 1 0 0 0 0 136139 1 0 0 0 0 136140 1 0 0 0 0 137149 1 0 0 0 0 138151 2 0 0 0 0 139153 1 0 0 0 0 140164 1 0 0 0 0 141148 1 0 0 0 0 142147 1 0 0 0 0 143147 2 0 0 0 0 143161 1 0 0 0 0 144148 1 0 0 0 0 144163 1 0 0 0 0 147154 1 0 0 0 0 148156 1 1 0 0 0 149150 1 0 0 0 0 149154 2 0 0 0 0 150141 1 1 0 0 0 150152 1 0 0 0 0 151154 1 0 0 0 0 151161 1 0 0 0 0 152142 1 6 0 0 0 152163 1 0 0 0 0 153160 1 6 0 0 0 153164 1 0 0 0 0 155145 1 6 0 0 0 155157 1 0 0 0 0 155165 1 0 0 0 0 156162 2 3 0 0 0 156166 1 0 0 0 0 157164 1 0 0 0 0 157167 2 0 0 0 0 158159 1 0 0 0 0 158165 1 0 0 0 0 158168 2 0 0 0 0 159146 1 1 0 0 0 159162 1 0 0 0 0 159170 1 0 0 0 0 160165 1 0 0 0 0 160169 1 6 0 0 0 160170 1 0 0 0 0 161180 1 0 0 0 0 166181 1 0 0 0 0 169182 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.31
ALogP	-1.9625
MLogP	4.21
XLogP	4.983
HDA	10
HBD	3
Rotatable Bonds	10
TPSA	121.7
RO5 Violation	0