CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,228,109 | CCCCCCCCCCCCC(COC(c1ccccc1)c1ccccc1)N(C)C |
28,028,681 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2Cc2ccc(C)cc2)c1 |
69,563,071 | CSc1ccccc1C(C)C(O)CC1CCN(C(=O)OC(C)(C)C)CC1 |
71,163,705 | CCC[C@H](O)Cc1ccc2c(ccn2C)c1 |
12,081,046 | CC(=O)NCCNCc1ccc(N)cc1N |
56,909,431 | CC(C)=CCN1Cc2nnc(C3CCOCC3)n2C(Cc2cnc[nH]2)C1 |
170,688,925 | C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)OC1([C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)CC2O)CC1)C(=O)OCc1ccccc1 |
44,223,145 | CC1=C(CCNS(=O)(=O)c2ccc(F)cc2)C(=O)C(c2ccc(Cl)cc2)=C(C)C1=O |
88,564,257 | C=C(N[C@H](C(=O)N1CCC[C@]12S[C@@H]2c1ncc(-c2ccc3cc(-c4ccc5c(=O)cc(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)[nH]1)C(C)C)OC |
97,371,331 | CN(C)C(=O)N[C@@H]1COC2(CCN(C(=O)c3ccco3)CC2)C1 |
16,177,730 | CCNC(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1 |
52,474,114 | Cc1ccc(C)c(S(=O)(=O)Nc2cc(-n3nnnc3C)ccc2F)c1 |
164,036,409 | C=CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3c(=O)c(C(=O)O)cn(CCN4CCOCC4)c3cn2)cn1 |
163,672,634 | CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(=O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@@H](O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C4CCCC4)CC[C@@H]32)C1.[B] |
22,024,667 | CCCN(CCC)c1c(SC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)cccn12 |
51,115,640 | O=C(CS(=O)(=O)Cc1coc(-c2cccc(F)c2)n1)NC1CCCCCC1 |
169,668,095 | CC[C@@H](O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H]1CC(C)(C)COC(C)(C)O1 |
162,249,970 | C.CB(C)c1ccc(Oc2cccc(C)c2)cc1 |
168,180,727 | CC(C)(C)OC(=O)N1CCC(CC(=O)C2C(=O)c3cc4c(cc3C2=O)C(=O)C(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C4=O)CC1 |
164,555,438 | [H]/N=C1\CCCN(C(=O)c2cc(OC)n3c(C4CC4)c(-c4cc5ccc([C@@H](C)NC(=O)C67CC(F)(C6)C7)nc5n4CC4CC4)nc3c2)C1 |
125,436,254 | Cc1cccc(C2(NC(=O)C[C@H]3CCOC3)CC2)c1 |
1,754,712 | COc1ccc(CCN(C)c2ncnc3c2[nH]c2cc(OC)c(OC)cc23)cc1OC |
163,039,991 | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)O |
88,514,558 | CO/N=C(\CN)Cc1ccc(C(F)(F)F)cc1 |
1,431,793 | Cc1ccc(CNC(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)cc1 |
161,213,668 | CC(C)(C)S(=O)(=O)NC1CCC(CNC2c3ccccc3-c3ccccc32)CC1.CC(C)(C)S(=O)(=O)NC1CCC(CNc2c(F)cccc2F)CC1.CC(C)(C)S(=O)(=O)NC1CCC(CNc2cc(F)cc(F)c2)CC1.CC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(F)c(F)c2)CC1.CC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(F)cc2F)CC1.CC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc3sccc3c2)cc1 |
20,906,476 | Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n[nH]1 |
118,189,303 | CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N3CCN(CC(F)F)CC3)C[C@@H]21 |
59,080,198 | CC1CC[S+](c2ccccc2)CC1 |
140,939,605 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5nc6ccccc6n57)c4)c3)c2)cc1 |
159,272,147 | Cc1ccc(O)c(C[N+](C)(C)C)c1.Cc1ccc(Oc2ccc(C)cc2C[N+](C)(C)C)cc1 |
56,893,926 | CNc1nc(N2CC(c3ccncc3)C2)nc2c1CCC2 |
22,761,008 | CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccccc2)cc1 |
81,632 | CCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC |
1,047,222 | OCCN1CCN([C@H]2CC[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 |
156,940,927 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
9,904,549 | Cc1c2c(n(C)c1C(=O)c1ccc(Cl)cc1)C(C)C(=O)O2 |
157,102,635 | C[C@@H]1C(OCc2ccccc2)COC([C@H](O)CO)[C@H]1C.C[C@@H]1C([C@H](O)CO)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C |
117,752,565 | CC1CC=Cc2c1c1cc3c4ccccc4n(-c4cccc(C5N=C(c6ccccc6)N=C(c6ccccc6)N5C)c4)c3cc1n2-c1ccccc1 |
159,628,446 | Cc1ncccc1-c1noc(C2CC2)c1/C=C/C1CN(c2ccc3nc(C(=O)O)cc(OC4CCC4)c3c2)C1 |
153,475,391 | CC1CC(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)C(C)C2CCCC12 |
160,984,058 | CC.CC.CC(C)(C)CC(=O)NCCOCCNC(=O)CCSC(C)(C)C.CC(C)(C)CCC(=O)NCCNC(=O)CC(C)(C)C.CC(C)(C)CCC(=O)NCCOCCNC(=O)CC(C)(C)C.CC(C)(C)CCC(=O)NCCOCCNC(=O)CCSCC(C)(C)C.CC(C)(C)CCC(=O)NCCOCCNC(=O)CCSCC(C)(C)C.CC(C)(C)CSCCC(=O)NCCNC(=O)CC(C)(C)C.CC(C)(C)CSCCC(=O)NCCOCCNC(=O)C(C)(C)C.CC(C)(C)CSC[C@H](NC(=O)CC(C)(C)C)C(=O)O.CC(C)(C)CSC... |
69,221,171 | CC(C)(C)OC(=O)C(N)Cc1ccc(NC[C@H](O)c2ccccc2)cc1 |
156,897,877 | Cn1cnc(C2CC3CC(O)(C[S+](C)[O-])CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1 |
10,320,937 | Cn1c(=O)sc2cc(CCCCN3CCN(c4nc5ccccc5s4)CC3)ccc21 |
154,096,720 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=NN(C)C(=O)C[C@]4(C)[C@H]3CC[C@]12C |
45,880,559 | Cc1cc(NC(=O)CN(C)C(=O)CN(C)S(=O)(=O)c2ccccc2)no1 |
46,859,851 | CCOC(=O)c1ccc(NC(=O)Nc2cc(OC)cc(OC)c2)cc1 |
161,747,263 | N#Cc1ccc(C(=O)NN)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@@H](C)O)cc1Cl |
161,900,050 | Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)c(C(F)(F)F)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O |
89,216,480 | Cc1cn(C)c2ccnc(C(C)C)c12 |
2,806,516 | C#CC1(NC(=O)Nc2ccccc2)CCCCC1 |
121,364,983 | Cn1nc(C(=O)O)c2ccc(C(=O)O)cc21 |
95,138,027 | COc1ccccc1CNC(=O)CN1CC[C@](O)(c2ccccc2C)C1 |
68,045,606 | COc1cc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1F |
88,283,806 | NC(=S)CN(C(N)=S)C(NC(=O)c1ccccc1)C(=O)O |
167,034,753 | [H]/N=C/CCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C |
157,402,325 | CCCC(C=O)NC.CCCC(CO)NC |
95,972,330 | Cc1ccc(CN2C[C@H](C(=O)N3CC[C@@](C)(O)C3)CC2=O)cc1 |
152,434,201 | COc1ccccc1C1(c2ccccc2O)N=C(c2ccccc2)C(c2ccccc2)=N1 |
89,619,682 | COc1cc(C(C)=O)cc(OC)c1OCCCO |
98,045,731 | O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1cccc(Br)c1 |
146,551,919 | CC(C)C1(c2ccccc2Cl)CCOCC1 |
121,389,389 | Cn1ncc2ccc(-c3cncc4c3COCC4NC(=O)C3CC3)cc21 |
97,016,635 | CC(C)Cc1ccc([C@@H](NCC(=O)Nc2cc(S(C)(=O)=O)ccc2F)C(C)C)cc1 |
125,523,027 | COc1ncnc(C)c1-c1ccc(C(=O)N(C)CCC[C@@H]2CCCO2)cc1 |
141,505,862 | C[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 |
100,659,996 | COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)c2C)c([N+](=O)[O-])c1 |
4,181,873 | [H]/N=c1\c(C(N)=O)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C)cc1 |
118,590,635 | O=C(CCNCc1nc(Cc2ccccc2)no1)N1CCC2=C(C1)C(=O)N(c1ccccc1)C(SC1CCC1)N2OC(=O)C(F)(F)F |
145,634,741 | Nc1c(-c2c(N)c3ccccc3n2C2C=c3ccccc3=N2)n(-c2ccccc2)c2ccccc12 |
170,266,228 | Cc1ccncc1-c1ccc2c(c1)COC(=O)N2 |
92,174,584 | CCOc1cccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(Cl)cc3Cl)C2=O)c1 |
129,239,988 | CC(C)(C)C1C(C(C)(C)C)N(C(=O)O)CCN1C(=O)O |
140,118,170 | FC(F)=C1C(C(F)(F)F)=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
88,448,071 | CCC(O/N=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1F |
69,601,448 | Cc1cc(Br)ccc1N1C(=O)c2ccc(Cl)cc2C1=O |
131,743,895 | CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)C1Cc2ccccc2C1)C(O)C(=O)NCc1ccccc1 |
161,962,136 | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4cc3O2)[C@@H]1C=O.COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.[V].[V].[V] |
11,522,038 | CCC(=O)N1CC2CC(C1)N2C/C=C(\C)c1ccccc1 |
22,595,523 | CCC(Oc1cc(C)nc(SC)n1)c1nc2cc(Cl)ccc2o1 |
118,264,767 | CCC(C)C(CC)CC(=O)OCC1CCCC(O)C1 |
26,393,150 | Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3ccoc3C)c2)s1 |
163,479,497 | COCCC1CCCN1C(=O)C1=C(C)Nc2c(Cl)cnn2C1c1cccc(Cl)c1Cl |
22,711,390 | NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1 |
49,760,391 | CC1(C)OB(c2ccncc2C=O)OC1(C)C |
118,156,144 | COc1cccc(-c2c(C)c(=O)[nH]c3c2[nH]c2ccc(F)cc23)c1F |
140,265,873 | CC(=O)N1CCN(c2cc(SCC3(C)CC3(Cl)Cl)c(C)cc2F)CC1 |
141,183,492 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCI |
118,786,721 | CCn1c(C)cc(C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)c1C |
70,294,135 | CC(C)(C)N(N)C(=O)c1ccccc1-c1ccc(-c2ccccc2)cc1 |
145,465,058 | CC/C=C\c1nc(-c2ccc(-c3ccc(CCCOC4CCCCO4)cc3)cc2)cc(C(=O)O)c1CO |
69,067,905 | CCCC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc4ccccc4c3)c2)C1=O |
94,795,999 | Cc1ccc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCNC2=O)C(C)C)cc1 |
5,281,462 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@]21O |
154,329,837 | COC(=O)[C@@](C)(CCC#N)NC(=O)c1ccc2c(c1)OCO2 |
141,878,944 | C=C/C(C)=C1/C=CC=CC1.CC.CC.CC1=CNCN1.COC.NCNC1=CC=C(c2ccccc2)CC1 |
118,174,014 | COc1ccc(C(Oc2ccccc2-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c2ccccc2C)cc1OC |
17,300,062 | CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1 |
141,764,577 | COc1ccc2c(=O)n(-c3ccccn3)ccc2c1 |
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