CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,701,900 | COc1cccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1 |
130,230,495 | CC(C)N1CCC2(CC1)OC[C@H](C)O2 |
40,890,330 | C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C |
141,313,255 | COc1cccc2c1C(N1C=C(C)CC1)CCC2 |
70,053,064 | OC1c2ccccc2-c2c3c(cc(-c4ccccc4)c21)OCO3 |
86,718,630 | O=Cc1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 |
163,926,646 | Cc1nc(I)nc2sc(Cl)cc12 |
142,560,725 | C=C/C=C\C.C=N/C(=C\C(NC)(c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2ccc4c(c2O3)-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1)c1ccccn1.CC |
13,365,736 | NCCC(F)(Cl)Cl |
91,188,942 | Nc1nccnc1C(=O)N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1 |
160,133,815 | CC(C)(C)Br.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)Cl)c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(C(=O)O)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1 |
170,777,287 | CN1CCN(c2cnc(Nc3cnn(C)c3)nc2Nc2cccc(NC(=O)OC(C)(C)C)c2)CC1 |
139,680,687 | COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1OCCN1C(=O)c2ccccc2C1=O |
153,422,037 | C[Si](C)(C)OC(OC1CCCCC1)OC1CCCCC1 |
169,999,159 | CN(C)S(=O)(=O)NC(=O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cc(F)c3occc3c2)CC1 |
89,025,919 | CCCCCCc1ccc(-c2ccc(-c3cc(C4=C(c5cc(C#Cc6cc(C(F)(F)F)cc(C(F)(F)F)c6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)s2)s1 |
169,106,961 | C=S1CCN(C(=O)N(Cc2ccc(C3=NN=C(C(F)(F)F)C3)cc2F)c2ccc(F)c(Cl)c2)CC1 |
166,484,061 | [H]N=S(C)(=O)C(C)(C)C[C@@H](C)Oc1ncc([C@@](C)(CC)N=[N+]=[N-])c2cc(Cl)ncc12 |
67,606,252 | COc1cccc(OC)c1C(=O)OCC(=O)COC(=O)c1c(OC)cccc1OC.O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O |
141,477,047 | CCCC(C(=O)OCC)C(C)(C#N)C(=O)OCC |
41,272,383 | C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1nc2ccccc2n1C(F)F |
137,210,029 | Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(-c3ccccc3C(F)(F)F)ccc2[nH]1 |
140,870,460 | CCC[Si](CCC)(O[Si](CCC)(CCC)C1C=CC=C1)C1C=CC=C1 |
100,534,918 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 |
144,143,831 | CC1(OC2=CC=C(N)CC2)C=CC(C2(c3ccc(Oc4ccc(N)cc4)cc3)CCCCC2)=CC1 |
88,754,172 | CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/OS(=O)(=O)c3ccc(C)cc3)CC(NS)C12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 |
156,152,948 | CN(C)Cc1nc(NC(=O)C2CC2)ccc1N1CCOC2(CC2)C1 |
87,884,673 | CNC(=O)N1C=CSC1N1CC(OS(C)(=O)=O)C1 |
92,711,332 | O=C(NC1CCCCCC1)[C@H]1CCN(c2ccccc2)C1=O |
167,478,767 | O=C1CCC(N2Cc3sc(C4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1 |
90,023,326 | CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |
144,200,490 | CCOC.CCOC(=O)c1cc2ccc(C=O)cc2n1CC1(CNC(=O)OC(C)(C)C)CC1 |
51,054,259 | COc1cn(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1=O |
143,776,330 | C/C=C\c1c(/N=N/c2ccc(N(CCO)CCO)cc2)cccc1NCCSSCC[n+]1cccc2c(N)cccc21.Nc1ccc(N(CCO)CCO)cc1 |
72,906,488 | C=CCN1C[C@@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@]2(C(=O)O)C1 |
166,725,351 | C=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)C1=N[C@@H](C(=O)NCCC(F)(F)F)C2(CC2)N1 |
95,216,832 | Cc1nnsc1CN(C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O |
420,983 | Cc1ccc(S(=O)(=O)OCC2C3C=CC(C3)C2COS(=O)(=O)c2ccc(C)cc2)cc1 |
134,459,449 | CCC(S)[C@H](C)CS |
155,270,542 | Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C2CC2)c(NCCCN2CCOCCC2=O)n1 |
70,179,026 | CC(=O)C1CC(c2ccc(O)c(O)c2)=CCN1 |
161,929,612 | CC(C)CC(O)C1C(C(C)C)[C@H]2C=C[C@@H]1C2.CC(C)C[C@H]1OC(=O)C2CC(C(=O)OC(C)(C)C)C(C(C)C)C21 |
155,362,288 | Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7cc(C)cc(C)c7)c7cc(C)cc(C)c7)ccc6cc5c3c(C(C)C)c24)c1 |
14,954,060 | O=c1cc(-c2ccccc2)[nH]c2c(O)cccc12 |
17,986,505 | c1cn2c3ccc2c1c3 |
69,903,793 | CCC(=O)NCCC1CCC2=C1[C@H]1OCC=C1C=C2 |
97,311,608 | CCc1cccc(NC(=O)C(=O)N[C@@H](CC(C)C)c2ccccc2)c1 |
45,783,215 | CCCCCc1cc(O)c(CC=C(C)C)c(O)c1CC=C(C)C |
168,993,596 | CCc1ncn(-c2ccc(Br)cc2)c1C |
44,350,639 | CC(C)C[C@H]1NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)NCCNC(=O)C(N)CCCN=C(N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |
56,675,559 | O=C(Nc1nc2c(s1)CCCC2)C1CCOC1 |
90,126,726 | Cc1ccc(C#N)c(Nc2cccc(C)n2)c1 |
136,844,809 | CC/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1ccc(O)cc1 |
15,619,120 | COc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1 |
166,756,816 | CC(C)(N[P@](=O)(CO[C@H](Cn1cnc2c(N)ncnc21)C(F)(F)F)N[C@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F)C(=O)O |
158,885,478 | CC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)nccc32)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc3c2sc2ccccc23)ccc1-c1nccc2c1ccc1ccccc12.[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21... |
154,128,617 | CCCCCCCCCCOS(=O)OCC(=O)OCC |
141,866,073 | C=C1C[C@@]2(O)C3CC[C@]4(C)C(CC[C@@]5(C(C)OC(=O)c6ccccc6C)COCC=C[C@H]54)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 |
137,468,846 | C=C(P)/C(=C\C(=C/C)OC)C(O)(C(F)(F)F)C(F)(F)F |
155,429,734 | CC(=O)O/N=C(\C)c1ccc(-c2ccc(C)s2)s1 |
164,036,975 | C/C=C/C(C)(C)/C=N/C |
155,167,913 | CC(C)(C)OC(=O)N1CCC(C)([C@H](O)c2cccnc2Cl)CC1 |
68,734,568 | COc1ccc(CCN2C(=O)CN(C)C2c2cccn2C)cc1 |
95,933,445 | O=C(CC1(O)CCCCC1)N[C@@H]1C[C@H]1c1cccc(F)c1F |
145,256,396 | CC(C)c1cc(C(=O)NC2CCNC2)cs1 |
68,567,985 | CN1CCCN(C)C(=O)COC2=C(NC(N)=O)C=CC(C2)Nc2ncnc3[nH]cc(c23)C1 |
9,874,168 | COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC |
21,647,112 | O=[N+]([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F |
68,394,598 | COC(=O)[C@@H](Cc1cccc(C(F)(F)F)c1)C1CCC(N)CC1 |
88,585,259 | C=C(C)C(=O)NN1C(=O)CSC1=S |
124,896,699 | CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(OC)c2c(c1)OCO2 |
126,056,450 | O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 |
155,298,996 | CC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O |
28,579,235 | Cc1ccc(C)c(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 |
3,151,431 | [H]/N=c1\c(C#N)cc2c(=O)n3cc(C)ccc3nc2n1CCCOC |
59,991,221 | O=C(O)CCCCC1SCC2NC(O)NC21 |
130,230,499 | CSCC(C)C(=O)C(C(=O)c1ccccc1)c1cn(-c2cccnc2)nc1Cl |
136,423,489 | COc1cc(C#N)ccc1Cc1c(C)nc(N)[nH]c1=O |
22,417,443 | Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2 |
1,761,989 | COc1c2c(cc3c1[C@@H](C/N=C/c1c(O)n(-c4cccc(C)c4)c(=O)[nH]c1=O)N(C)CC3)OCO2 |
90,003,020 | C=COC(=O)OC1CCOS(=O)(=O)C1 |
68,807,189 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 |
143,968,434 | CC.O=C(O)C(=O)c1ccccc1.[H]/N=C(\C)C(=O)c1ccc(SC)cc1 |
163,540,993 | CCOC(=O)Cc1ccc(C2CCCC2)cc1OC1(C)C(CC)=CC(c2cccc(CNC(=O)OC(C)(C)C)c2)=C1O |
142,135,866 | COCCCOCCCC(C)(C)CC(=O)NC#N |
14,350,632 | CC(C(O)C(C)(C)Cc1ccc(OC(F)(F)Cl)cc1)n1cncn1 |
144,930,998 | COCCOCCC1(CCOCCOC)c2cc(SB3OC(C)(C)C3(C)C)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 |
118,314,130 | c1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)n2)cc1 |
158,199,359 | C=CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CC)N3)c1 |
43,164,614 | COc1cc(Cl)c(S(N)(=O)=O)cc1Cl |
162,263,166 | c1ccc(B2c3ccccc3N(c3ccc(-c4nnc(-c5ccccc5)o4)cc3)c3ccccc32)cc1 |
5,141,189 | Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)c1ccc(Cl)c(Cl)c1 |
95,782,600 | C[C@H](NC(=O)CCc1cccc(F)c1F)c1nc(C(C)(C)C)no1 |
125,864,781 | CC(C)NC(=O)COc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 |
40,141,916 | CC(C)[C@@H](NC(=O)CN1CCN(c2cnccn2)CC1)c1ccccc1 |
145,012,252 | C=C(N)[C@@H](C)Cc1ccc(O)cc1.CCC |
71,738,398 | COc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
124,877,960 | O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)Nc1ccccn1 |
121,313,226 | CCC(C)C(C)C(C)=C(N)C(C)C(C)C |
143,455,530 | CC.CC.CC(=O)N1CCC(CC(=O)OC(C)(C)C)CC1 |
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