CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
22,764,429 | C=C(CCO)CCCC(C)OC |
168,983,098 | C=CC(=O)N1CCC(C=O)C1.CC(C)C(C(=O)NC(Cc1cccc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C2CCCO2)n3CC(F)(F)F)c1)C(=O)N1CCCCN1)N(C)C |
125,916,112 | CCc1ccccc1/N=C1\S/C(=C/c2cccc(Br)c2)C(=O)N1CC |
141,228,813 | C=C(C)C(=O)OC1C(C)(C)CNCC1(C)C |
168,161,740 | CC1CN(c2cc3c(c(F)c2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC(C)N1 |
92,203,635 | COc1ccc(NC(=O)c2ccc3c(=O)n(C[C@@H]4CCCO4)c(=S)[nH]c3c2)cc1 |
161,540,354 | CC(C(=O)Cc1nncs1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.Nc1nncs1 |
124,943,539 | O=C(c1cccc2ncccc12)N1CCO[C@H](c2cccc(Nc3cnccn3)n2)C1 |
117,675,742 | CCc1nc(C(N)=O)c(Nc2ccn(C)n2)nc1Oc1cc(N)ccc1F |
46,994,020 | O=C(CCN1CCCCO1)N1CCN(CCn2cncn2)CC1 |
124,020,398 | Cc1cc2nc(-c3cccc(Cl)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O |
153,628,888 | CCOC(=O)c1sc2ncnc(C3CCCC3)c2c1C |
161,251,552 | CC(C)C1=CC=CC1.CC(C)C1=CC=CC1.CC(C)C1=CCC=C1.CC(C)C1=CCCC1.CC(C)c1ccccc1 |
57,379,745 | CC(C)c1ccc(NC(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2)cc1 |
141,699,204 | COc1ccc(COC[C@H](O)[C@H](O)CO)cc1 |
124,818,320 | Cc1ccccc1Cn1nc(CN[C@H](C)CCc2ccccc2)c(-c2ccccc2)n1 |
117,880,746 | CCN(C)CCCCN(C)CCCCN(C)CCCCN(C)CCCCNC |
142,722,712 | CCC(S)C(CC)C(C)C |
153,608,946 | CNc1nc(=O)n(-c2cccnc2)c2nc(C(F)(F)F)ccc12 |
167,320,642 | O=c1c2ccccc2c(F)nn1Cc1ccccc1 |
157,512,878 | CC(=CCCN)C(=O)O.CC(=CCCN)C(=O)O.NCCNCCN |
45,792,365 | COc1cc([N+](=O)[O-])ccc1N1CCOC1=O |
139,705,179 | Cc1cc(C)c2ccc(/C(=N/CCc3ccccn3)N(C)C)c-2c(C)c1 |
4,550,944 | CCCCCCCCCCCC(=O)c1cc(OC(=O)c2ccc(CCCCCC)cc2)ccc1OC(=O)c1ccc(CCCCCC)cc1 |
53,112,949 | COC(=O)c1cc(OCC(=O)Nc2ccc(C)c(F)c2)c2ccccc2n1 |
131,774,250 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC |
13,151,637 | CCn1c(=O)c2c(ncn2CCCCC2COC(C)(C)O2)n(CC)c1=O |
160,207,009 | CCNc1cc(C)nc2c(C(=O)N3CCC4(CC3)c3ccc(C(F)(F)F)n3CCN4C)cnn12.COc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2c(C(=O)C(F)(F)F)ccc23)c(C)c1.[H][H].[H][H] |
8,723,492 | Cc1nnc(SCC(=O)N2CCC(c3ccccc3)=N2)n1C1CC1 |
160,953,039 | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C.CC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O.CCOCCN1CCc2c(C)c(CS(N)(=O)=O)c(C)c(NC(=O)C(C)(C)C... |
70,836,006 | CCCCC(CC)CCOC(=O)/C(=C\c1ccc(CO)cc1)C(=O)OCC(CC)CCCC |
152,774,916 | CN1CCN(c2c(F)cc(/C=N\NC(N)=S)cc2F)CC1 |
59,281,609 | Fc1ccc2c(CCCl)cc(Cl)nc2c1 |
73,411,942 | N#CC(CCCc1ccccc1)OC(=O)C=Cc1ccccc1 |
158,908,019 | CC(C)N(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=... |
5,801,199 | COc1c(O)cc(/C=N\NC(=O)CNc2ccccc2C)cc1Br |
171,076,383 | C=Cc1c(Oc2cccc(C(=O)O)c2)c(F)cc2[nH]ccc12 |
68,731,506 | Cc1sccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 |
922,880 | Cc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1cccs1 |
122,562,289 | CC(C)n1ccnc1CNC(=O)CCCn1cccn1 |
118,905,392 | COc1ccnc(COc2cnc3oc(-c4cccnc4)nc3c2)c1 |
77,405 | CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O |
20,064,282 | C=CS(=O)(=O)CCc1cc(C(N)=O)c(CCS(=O)(=O)C=C)c(S(=O)(=O)O)c1N |
70,662,227 | Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCc2[nH]ncc2C1 |
57,986,219 | CC(C)N1CCN(c2ccc(OC3CCN(Cc4ccnc(N)c4)CC3)cc2)CC1 |
153,409,579 | Cc1c(C(=O)C(=O)NC2(c3ccccc3)CC2)c2n(c1C(N)=O)CCC2c1cc(F)c(F)c(F)c1 |
145,638,237 | COc1cccc(CCCN2C(=O)CC3C2CC(C)[C@H]3C(=O)NCC#N)c1 |
72,839,755 | CN1CCCN(C[C@@H]2CN(C(=O)CCc3ccccc3)C[C@@H]2CO)CC1 |
167,473,082 | COC(=O)C(C[C@H]1CN(C(=O)OC(C)(C)C)CCO1)(C(=O)OC)C(=O)c1c(F)cc(C(=O)OC(C)(C)C)cc1F |
169,582,448 | CCc1ccn(-c2ccc(OCC(=O)OC(C)(C)C)c(F)c2)n1 |
167,592,836 | CC(C)(C)OC(=O)NC(CO)Cc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1.CC(C)(C)OC(=O)NC1Cc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)cc2C1.CC(CN)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1.CC1(C)CCNc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4N4CCOCC4)n3)cc21.Nc1ncc(-c2ccc(CC(N)CO)cc2)nc1C(=O)Nc1cnccc1N1CCOCC1.Nc1ncc(-c2ccc3c(c2)CC(... |
89,076,853 | COc1c(C)c(O[Si](C)(C)C(C)(C)C)c2c(c1O[Si](C)(C)C(C)(C)C)C(C)CC(OS(=O)(=O)C(F)(F)F)=C2 |
142,887,079 | CCN(C)CCN(C)C1CCCCC1 |
121,351,651 | Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1 |
71,009,928 | CCc1nc2ccc(Cl)cn2c1CNc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 |
168,208,319 | CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1cnc(C(F)(F)F)nc1)C2 |
157,105,865 | CCOC(=O)[C@H](NC)C(C=O)C(C)C.CCOC(=O)[C@H](NC)[C@@H](C=O)C(C)C |
170,058,457 | CC[C@H](Cc1ccc(OC)c(C(F)(F)F)c1)N(Cc1ccc(C(=O)OCOc2ccc(C[C@H](CC)N(Cc3ccc(C(=O)O)nc3)C(=O)c3cc(F)cc(F)c3)cc2C(F)(F)F)nc1)C(=O)c1cc(F)cc(F)c1 |
11,540,464 | O=C(O)c1ccc(-c2cccc(CN(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)cc1 |
30,620,320 | CC(C)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 |
149,643,173 | CCOC(=O)[C@@H]1CCN(C2(n3nnc4ccccc43)COC2)C[C@H]1c1ccccc1 |
57,379,859 | O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccc(F)c4)nccn23)cc1Cl |
139,392,361 | Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2nc(CN3CCN(C)C(=O)C3)c(C)c2C1=O |
167,586,921 | C.C=Cc1ccc(CCl)cc1.Fc1cccc(F)c1C1=NC(c2ccc(CCl)cc2)CO1.N#Cc1c(F)cccc1F.O=C(NC(C[SiH3])c1ccc(CCl)cc1)c1c(F)cccc1F |
156,165,346 | Cc1c(Br)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@@H]3N1CC[C@@H](C(=O)O)C1 |
140,416,848 | O=[N+]([O-])C1CCCCC1NCCCNC1CCCCC1[N+](=O)[O-] |
141,100,626 | CCCCN(C(=O)Nc1ccccc1OC)C1CCN(Cc2ccccc2)CC1 |
46,832,186 | Cn1c(C=O)cc2nc3ccccc3nc21 |
16,746,706 | O=C(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O |
45,599,610 | Cc1ccc2ncc(Br)c(Cl)c2c1 |
145,863,038 | CC(C)(C)OC(=O)C1CCCN1C(O)(O)C(O)(Oc1ccccc1)[Si]c1ccc(Cc2ccccc2)c(C(C)(C)C)c1CN |
95,087,621 | CC(C)C(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1 |
167,125,298 | c1ccc(-c2nc3ccc4oc5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8cc9ccccc9c9ccccc89)cc7)cc6)cc5c4c3s2)cc1 |
100,751,448 | C[C@H](NC(=O)c1snnc1-c1ccc(Br)cc1)c1ccc(F)cc1 |
69,576,472 | CC(C)(C)N1CCC(c2ccc(N)c(C#Cc3ccccc3Cl)c2)CC1 |
145,791,859 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CC(c2ccccc2)=NO1 |
156,328,676 | CCCCCN(CCCl)P1(=O)NCCCO1 |
96,544,207 | COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccccc1)CC3 |
118,364,796 | Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(C6CCN(CCO)CC6)cn5)CCO4)c3n2)cn1 |
154,397,437 | CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C |
125,556,863 | Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3CCCO3)ccc2Cl)c1 |
170,282,359 | CN1CCN(c2cncc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)c2)CC1 |
22,350,497 | O=C(NC1CC2CC1CN2)c1ccc(-c2cccc(NC(=O)C(F)(F)F)c2)o1 |
20,526,731 | CCCCc1ccc(C(=O)c2ccccc2)c(C)c1 |
171,348,357 | O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1 |
159,191,437 | Cc1ccc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2)c(Cl)c1 |
11,150,680 | COc1cccc(Nc2nccc(-c3ncc(C)s3)n2)c1 |
21,274,102 | CCCOC(=O)C(Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
133,081,188 | COCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccncc3)c2=O)cc1NCc1ccc(Cl)s1 |
91,076,504 | CC(=O)Oc1ccc2c(Cl)cc(Cl)c(NC(=O)Nc3cc(Cl)c(Cl)c(Cl)c3)c2c1 |
88,668,360 | CS(=O)(=O)C(CCCCl)S(=O)(=O)O |
96,102,719 | CCc1nc(C)c(C(=O)N2C[C@@H](C)[C@H](N3CCOCC3)C2)s1 |
136,349,924 | C/C(=N\c1ccc(O)cc1C)c1cccc(/C(C)=N/c2ccc(O)cc2C)n1.Cl.[Fe] |
132,450,693 | FC(F)(F)c1cc(NC2CCOCC2)ncn1 |
168,135,680 | COC(=O)C1N(Cc2ccccc2)CCC12CCCC(O)C2 |
142,742,067 | COc1c(C)c(OC)c2c(=O)c(-c3ccc(C(C)=O)cc3)coc2c1C |
67,771,223 | Cc1cc2ccccc2cc1C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 |
140,040,088 | CCCCCCCCCCCCCCCCCC(CCCCCCCCCC)OC(=O)C1(C)CCCCC1C(=O)O |
123,184,465 | C=C(C)C(=O)NSC |
96,375,353 | Cc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)c3C)[C@H](C)C2)cc1 |
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