CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,707,844 | CN(C)CCNC(=O)CCOc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl |
140,168,116 | COc1cc(C=O)cc(-c2cnc3nc(-c4cccc(C(C)C)c4)n(CC(=O)NC(C)C)c(=O)c3c2)c1 |
144,793,492 | COC(=O)c1nn(-c2cccc(C#C[C@H](O)CCN(C)C=O)c2)c2cc(C#N)ccc12 |
66,724,534 | CN(C)C(=O)c1ccn2ccnc2c1 |
90,049,669 | CCC(CCCOC)c1ccccc1 |
66,612,514 | Cc1cc(N(C)C)cc(S(=O)(O)=S)c1N |
170,788,363 | CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]ncc3c2)C[C@@H]1OC(F)F |
156,092,244 | CCc1cc(-c2cc3c4c(c2O)O[C@H]2[C@H](OC)[C@@H]([C@@H](C)C(C)(C)C)CC5[C@@H](C3)N(CC3CC3)CC[C@@]452)c(O)c2c1[C@]1(CCN(C)CC3CC3)C(C)C[C@H]([C@@H](C)C(C)(C)C)[C@@H](OC)[C@@H]1O2 |
66,935,569 | O=C1CC2(S(=O)(=O)c3ccc(Cl)cc3)C(=O)C(Cc3ccc(O)cc3)CN12.O=C1CCNC(=O)CC1 |
30,904,518 | CCN(CC)[C@H](CNC(=O)[C@H]1Cc2ccccc2C(=O)O1)Cc1ccccc1 |
92,193,317 | COCCCN(C(=S)Nc1c(C)cc(C)cc1C)[C@@H](C)c1ccncc1 |
169,222,476 | CCCC(=O)Oc1cccc2[nH]cc(CCN(CC)CCC)c12 |
134,493,668 | COc1ncccc1Cn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21 |
163,303,894 | CC(C)(C)C1[C@@](Cc2nc(Cl)c(Cl)c(Cl)c2F)(C(=O)O)CCN(C(=O)O)[C@@]1(C)C(C)(C)C |
168,235,723 | Cn1nc(C2CC2)cc1C(=O)NCc1ccc(OCCCN2CCC2)c(Cl)c1 |
4,150,145 | O=C(Nc1nnc(C2=COCCO2)o1)c1ccco1 |
97,086,548 | C[C@H](CC(=O)c1cccs1)NC(=O)CCn1cncn1 |
89,185,457 | CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1OC12C(N1CCCC(F)(F)C1)CCN2S(=O)(=O)c1cccc(C#N)c1 |
167,474,249 | CC(C)(C)[SiH](C)(C)OCC(Oc1ccc(-c2cnc[nH]2)cc1)c1ccc(S(C)(=O)=O)cc1 |
156,524,248 | NCCN(C=O)CCNC=O |
130,401,114 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6C=CC(C6)C5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C |
97,247,262 | C[C@@H]1CNC(=O)N1c1cccc(NC(=O)c2scnc2C2CC2)c1 |
118,505,795 | c1ccc(N(c2cccc(-c3cccc(-c4ccc5c6ccccc6n(-c6cccc7oc8ccccc8c67)c5c4)c3)c2)c2ccc3ccccc3c2)cc1 |
91,824,062 | Cc1cc(F)ccc1NS(=O)(=O)Cc1ccc(Cl)cc1 |
68,004,731 | CN(C)/C=C(\C#N)C(=O)c1cc2ccc(OCc3ccccc3)cc2[nH]1 |
71,890,179 | O=C(CCC(=O)N1CCc2sccc2C1)NNc1ccc(F)cc1 |
145,361,611 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)Cn3c(=O)c4ccccc4n4cncc34)cc2)cc1 |
136,473,177 | CCOC(=O)C1=C(C(OC)c2cc(=O)[nH]c(N)n2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl |
165,121,930 | O=C(Cc1ccccc1)N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O |
163,688,940 | O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCC[N+]2([O-])Cc1ccc([N+](=O)[O-])cc1 |
53,776,182 | O=c1[nH]c(=O)n(C2O[C@H](CO)[C@@H](O)[C@@]2(O)F)cc1I |
46,943,983 | COc1ccc(NC(=O)C2(C)CCN2Cc2ccc(OC(F)(F)F)cc2)cc1OC |
154,979,516 | C/C(=C\c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)c1ccc(C(F)(F)F)nc1 |
59,461,916 | CCN1C(=O)COc2ccc(C#N)cc21 |
141,128,610 | CCOc1ccc(C(C(=O)N2CCNCC2)C2(O)CCCCC2)cc1OC(F)(F)F |
122,552,366 | C=c1cccc(O)c1=C |
156,763,428 | COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)=O)cc1 |
163,969,768 | C=C(C)C(=O)NCCCOCCOCCOCCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NCCCOCCOCCOCCCN.CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC... |
132,049,596 | CC(C)Oc1ccc(-c2nnc(C3(C)C=CC=C4C3CC[C@@H]4NCC(=O)N3CCCC3)s2)cc1C#N |
674,929 | Cc1cccc(OCC(=O)Nc2ncn[nH]2)c1C |
156,512,177 | O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4C(=O)c4cc5[nH]ccc5cn4)ccc3C2=O)C(=O)N1 |
51,355,182 | NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1 |
154,945,541 | CCCNCCC.c1ccc2ccccc2c1 |
93,488,955 | Cc1ccc([C@H]2C[C@H](C)CN2)nc1 |
158,926,669 | CC(C)N.CC(C)Nc1nc(NCc2cccnc2C(F)(F)F)c2ncccc2n1.FC(F)(F)c1ncccc1CNc1nc(Cl)nc2cccnc12 |
159,377,935 | CC(=O)[C@H](C)CC(=O)OCc1ccccc1.CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)[C@H](C)CC(=O)OCc1ccccc1.CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)[C@H](C)N.CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)[C@H](C)N1CCOCC1.Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2 |
118,498,160 | FC(F)(F)COc1ncc(C(F)(F)F)c(OCC(F)(F)F)n1 |
141,235,492 | Brc1cc2ccc3[se]c4c(Br)cccc4c3c2[se]1 |
90,047,900 | Cc1ccc(C[C@@H](NC(=O)C2O[C@@H]2C(=O)NCc2ccccc2)C(=O)N[C@@H](C(N)=O)C2Cc3ccccc3C2)cc1[N+](=O)[O-] |
88,831,791 | CCN(CC)C(=S)O/C(=N/c1ccccc1)N(C)C.NC(=O)S |
141,578,008 | FC(F)(F)OON1C=CC=NC1 |
156,839,134 | CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3ccccc3)c2)[C@H](c2ccccc2)C1 |
99,731,221 | CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COC |
170,218,509 | C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)C(=O)OCC(C)(C)C |
154,586,530 | [Se]=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccccc3n3c4cccc(P(=[Se])(c5ccc6ccccc6c5)c5cnc6ccccc6c5)c4nc3c2c1 |
95,069,770 | CCCCNC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1 |
126,537,691 | O=C1NCC/C=C\C[C@H](n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)c2cc(ccn2)[C@H]2C[C@@H]12 |
165,076,969 | c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c(-c5ccccc5)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3-n3c4ccccc4c4ccc(-c5cccc6c5sc5ccccc56)cc43)n2)cc1 |
163,911,917 | CCC1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(n12)CCN3 |
100,661,278 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 |
90,458,705 | CC(C(=O)Nc1cc(NC(=O)c2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F)N1CCOCC1 |
56,669,907 | CC1c2cc(O)c(O)cc2CCN1C(C(F)(F)F)C(F)(F)F |
92,309,715 | CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(Cl)c4)[C@H]3C2=O)cc1 |
155,240,090 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4N(c4ccccc4)c4ccccc43)cc21 |
165,100,262 | Cc1ccsc1-c1ccc([C@@H]2CC(=O)NCC(=O)C[C@H](CN)C(=O)NCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N3C[C@H](O)C[C@H]3C(=O)N2)cc1.Cc1ccsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSCCNC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1.Cc1ccsc1-c1ccc([C@H]2CC(=O)NCC(=O)C[C@H](CN)C(=O)NCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N3C[C@H](O)C[C@H... |
54,424,875 | CCC(CC)(C(=O)O)C(=O)OC(NC(C)=O)C1CCOCC1 |
168,890,265 | Cc1cc(N2CC[C@H]3CCN(C)C[C@H]32)nnc1-c1ccc(C#N)cc1O |
18,218,234 | O=C(O)C(CS)NC(=O)C1CCCN1 |
125,840,281 | CSc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2cccc(NC(=O)c3cccc(Cl)c3)c2)c2ccc(C)cc2)cc1 |
67,381,924 | Cc1sc2nc(C(CO)CO)nc(NCc3ccccn3)c2c1-c1ccc(F)cc1 |
125,577,706 | C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 |
141,445,031 | Cc1cc(NC(=O)C2CNC(C)C2)ccc1F |
170,677,116 | CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(Br)c4)ccc3c3ccc4oc5ccccc5c4c32)c1 |
159,438,033 | CCNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.CCOC(=O)CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.CNC(=O)C(C)(C(C)C)C(C)C |
28,027,364 | Cc1ccc(-c2noc(CCC(=O)Nc3ccc4nc(C)sc4c3)n2)cc1 |
91,828,720 | CN(CCC(=O)NCc1cccs1)Cc1cc(C2CC2)n[nH]1 |
93,324,327 | COC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CC1 |
146,431,260 | c1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1 |
6,981,891 | COc1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]23)cc1 |
51,089,604 | CNC(=O)c1ccc(C)c(NC(=O)CCCOc2cccc(F)c2)c1 |
53,374,633 | COc1cccc2ccc3[nH]c(C(=O)c4ccc(N)cc4)cc3c12 |
132,165,671 | CC(C)(C)OC(=O)NC(C(=O)OCOC(=O)N(c1nc2cc(Cl)ccn2n1)c1ccc(C(=O)N2CC(F)C2)cc1OCC(F)(F)F)C(C)(C)C |
140,334,422 | O=S1(=O)Oc2ooc2O1 |
144,250,031 | CC/C=C(/C=C/OCC)Nc1cccc(Cl)c1 |
139,407,351 | CC(C)C[C@@H](N=O)C(=O)OCC[C@@H](C)O |
89,431,557 | COC(=O)c1c(C)c2ccccc2[nH]c1=O |
162,759,530 | C1CC1.Nc1nc2ccc(-c3ccnc4ccccc34)cn2c1C=O |
7,836,629 | C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CCCC1 |
121,225,853 | c1ccc(Cn2cc(C3CCC4NNC(c5ccccc5)C4C3)nn2)cc1 |
53,023,371 | COCCNC(=O)CN1C(=O)CCn2nc(-c3cccc(Cl)c3)cc21 |
69,953,283 | COc1ccc(S(=O)(=O)N2CCC(NCC(O)c3cccc(O)c3)CC2)cc1 |
145,785,195 | CC(C)[C@](C#N)(CCC(=O)ON[C@@H](C)c1ccccc1)c1cccs1 |
141,329,415 | N#Cc1cc(Cl)cc(F)c1-c1nc2ccnc(Br)c2s1 |
16,745,618 | CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1c[nH]c2ccccc12 |
3,787,959 | CCCCCC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1 |
157,973,324 | C.COC(=O)c1sc(-c2ccccc2)cc1-c1ccccc1.COC(=O)c1sc(-c2ccccc2)cc1Cl.COC(=O)c1sc(-c2ccccc2)cc1N.NO.O=C(NO)c1sc(-c2ccccc2)cc1-c1ccccc1.O=NO.OB(O)c1ccccc1 |
145,394,157 | C=O.CC.CCCCN(C)CCC |
51,341,837 | O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)OCc1ccccc1 |
1,166,679 | COc1ccc(N2C(=O)C[C@@H](NCCc3cccc(OC)c3)C2=O)cc1 |
1,190,399 | C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.