CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
117,762,344 | CCc1nc2cnc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 |
59,220,208 | c1ccc2cc(-c3c4ccc(-n5c6ccccc6c6ccccc65)cc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc34)ccc2c1 |
89,765,591 | C[C@@H](Oc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)[nH]n1)c1ccccc1 |
136,863,508 | COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc(Br)c1O |
145,233,446 | CC.CC1=C(c2ccn(C)n2)CN=C(c2nccs2)N1.Fc1cccc(Cl)c1 |
136,446,986 | C=CN(C)/C(=N\N)C(O)(c1ccc(I)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)n1nnnc1N2 |
129,896,786 | c1n[nH]cc1-c1cc(-c2cn[nH]c2)c2[nH]c3c(-c4cn[nH]c4)cc(-c4cn[nH]c4)cc3c2c1 |
153,979,855 | CC(C)C(=O)OCCSSCCOP(=O)(O)O |
156,740,476 | CC1(C)COc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2 |
87,742,584 | CCN1C(C2CCCC2)=Nc2c(nc(N(C)C(C)C)n2C)C1NCl |
135,160,621 | CCCCC(CC)COCC(O)CC(C)OCCC(C)(C)C |
140,580,423 | Cc1ccc(C(=O)Nc2cccc(CBr)c2)cc1NC(=O)/C=C/c1cccnc1 |
157,745,829 | Cc1cc(C)nc(CC(=S)N2CCN(Cc3ccccc3)CC2)c1 |
157,985,091 | CCCC1CCC(C2CCC(CC)CC2)CC1.CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCCC1CCC(C2CCC(CCC)CC2)CC1.CCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)cc2)CC1 |
161,831,955 | C#CC(=O)NCCCOCCCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3ccc(O)c(C)c3)c12 |
51,353,211 | COc1ccc2c(c1)c(=O)n(CC1CCC(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)CC1)c(=O)n2C |
170,286,168 | OC(c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CCN(CCCF)C2)cc1)C(F)(F)F |
50,819,076 | O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CCNCC1)C1CCCCCC1 |
170,182,468 | COC(=O)c1nc(C2CC2)cnc1Nc1cc(O)cc(C2CCOCC2)c1OCO |
12,574,055 | COC(=O)c1cnccc1Cl |
164,908,501 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(C)C)C(C)(C)CCC1 |
161,173,220 | c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)c(-c2ccc3c4ccccc4n(-c4ccc5oc6ccc7ccccc7c6c5c4)c3c2)c1.c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)c(-c2ccc3c4ccccc4n(-c4ccc5sc6ccc7ccccc7c6c5c4)c3c2)c1.c1ccc(N(c2ccccc2)c2ccccc2-c2ccc3c4ccc5ccccc5c4n(-c4ccc5c(c4)-c4c(ccc6ccccc46)C5(c4ccccc4)c4ccccc4)c3c2)cc1 |
68,942,085 | COC(=O)COC(=O)C1(NC(=O)CC(C)c2cccc(OC)c2)SC2=C(CCNC2)C1C#N |
67,316,235 | Cc1ccccc1-c1cccc2c1cc(C(N)=O)n2CCCOc1cccc2ccccc12 |
46,000,010 | CC1=C(C(=O)Nc2ccccc2)C(c2cc(C)ccc2C)N2C(CC(=O)NC(C)C)=CSC2=N1 |
22,975,429 | CC(C)N(CC(O)COc1ccc(F)cc1)C(C)C |
60,629,653 | O=C(/C=C/c1ccc(Br)s1)N1CCOCC1 |
145,567,382 | CCOc1ccc(S(=O)(=O)N2CC(/C=[N+]3/N=C(CC(=O)NO)c4ccccc43)[C@H](C)C2)cc1 |
158,778,807 | Cc1ccc(CSc2nc3c(c(=O)n2CC(=O)O)CCC3)cc1 |
134,259,373 | COc1ccc(C2(c3ccc(OC(=O)c4ccc5cc(C(=O)Oc6ccc(C7(c8ccc(OC(=O)c9ccc(Oc%10ccc(C(C)=O)cc%10)cc9)c(C)c8)CCCCC7)cc6C)ccc5c4)c(C)c3)CCCCC2)cc1C |
126,193,543 | CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)c(Br)c3)cc2c1 |
140,982,324 | O=C(O)C(O)(CCCc1ccccc1)CPCSc1cccc2ccccc12 |
161,048,886 | CCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(O)CCCCCC)C(=O)O |
170,965,416 | CC(C)(C)OC(=O)NNC1CCC[C@]12CCCO2 |
121,413,565 | CC1(C)C(NC(=O)c2cc3ccccc3s2)C2CCN1CC2 |
146,681,159 | CO[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O)OC[C@@H]1OS(=O)(=O)O |
99,659,345 | O=C1C[C@@H](Sc2ccc3ccccc3c2)C(=O)N1c1ccc(Sc2ccc(N3C(=O)C[C@@H](Sc4cccc5ccccc45)C3=O)cc2)cc1 |
131,736,670 | C=CC[C@H](C)Oc1cc(F)cc(F)c1B1OC(=O)CN(C)CC(=O)O1 |
100,767,630 | CCCO[C@@]1(C(=O)Nc2ccc(OC)c(C(=O)OC)c2)CCC[C@H](C)C1 |
95,780,476 | C[C@@H](C(=O)N1CCC[C@@H](c2nccs2)C1)N1CCCCCC1 |
3,794,811 | Cc1ccc(C)c(SCc2c(-c3ccccc3)nn(C)c2Cl)c1 |
15,516,258 | C=C=CCOc1ccc(/C=C/C(=O)O)cc1 |
17,820,223 | NC(N)=Nc1ccccc1NC=O |
153,802,311 | Cc1cc(COCc2cc(C)c(Cl)cc2-c2ccccc2N)c(-c2ccccc2N)cc1Cl |
155,050,252 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc45)n3)cc2)cc1 |
42,455,295 | O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C/c2cccnc2)N1Cc1ccco1 |
118,166,260 | CC(C)(C)OC(=O)COCCN1CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 |
87,869,637 | Cc1cccnc1C(=O)c1cnc(Nc2ccnc(C#N)c2)s1 |
137,316,644 | O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)C1(NS(=O)(=O)c2cc3cc(F)ccc3o2)CC1 |
53,162,826 | O=C(c1c[nH]c2ncccc12)N1CCCCCC1 |
780,258 | CC1=C[C@H](C)[C@@H]2C(=O)N(c3ccc[n+](C)c3)C(=O)[C@@H]2C1 |
129,144,679 | C#Cc1cccc(NC)c1COc1cc(C)c(O)cc1C |
156,099,054 | C=C/C(=C(\C)c1ccc(-c2cccc(-c3ccc(C4=C(C5CC(c6ccccc6-c6ccc(C7=CC=CC=CC7)nc6)CC(c6ccccc6-c6ccc(-c7ccccc7)nc6)C5)C=CC=CC4)cn3)c2)nc1)C1CC(c2ccccc2-c2ccc(-c3ccccc3)nc2)CC(c2ccccc2-c2ccc(-c3ccccc3)nc2)C1 |
95,973,424 | C[C@@H](OC(=O)c1ccccc1)c1nc2cc(Cl)ccc2n1C |
130,258,070 | CC(C)(C)CCCn1cc(CO)nn1 |
135,443,581 | Nc1nc2c(nnn2C2CC(O)C(CO)C2)c(=O)[nH]1 |
77,085,026 | Fc1ccc(-n2cccn2)c(CN2CCSCC2)c1 |
148,428,188 | CN(C)C(=O)NCc1noc([C@H](CCCC2CCCC(CN(C)C(=O)NCc3noc([C@H](CCCC4CCCCC4)CC(=O)OC(C)(C)C)n3)C2)CC(=O)O)n1 |
87,412,886 | CCOC(=O)[C@@H]1CCCN1P(=O)(COCCn1cnc2c(OC3CC3)nc(N)nc21)C1CCC[C@H]1C=O |
59,464,003 | CN1CCc2nc(C(C)(C)C)sc21 |
44,602,769 | Cc1cccc(C(=O)Nc2ccc(Nc3ccnc4[nH]c(=O)ccc34)cc2)c1 |
70,417,802 | CCCC(c1ccccc1N1CCCCC1)C(C(N)=O)C(=Cc1ccccc1)C(=O)O |
162,190,565 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(O)CN1CC(=Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N |
166,520,587 | C[C@@H](Cc1ccccc1)n1cnc(C=O)c1 |
164,580,116 | CC(C)N1OC(C)(C)[C@@H]2C[C@](C)(c3ccccc3)C[C@H](C)[C@H]21 |
159,002,008 | C.CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(C(O)C(=O)O)c4ccccc43)C2)cc1 |
57,135,639 | C[C@@H](O)[C@@H](C(N)=O)N(OCc1ccccc1)C(=O)Cc1ccccc1 |
2,623,736 | O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCc2ccccc21 |
157,088,682 | COc1ccc2c(c1)CCC=C2c1cccnc1C |
92,249,788 | CC(C)(C)OC(=O)C[C@@]1(C)CC[C@H]2[C@H]1C(=O)OC2(C)C |
171,052,224 | CC1(C)c2cc3c(ccc4ccccc43)cc2-c2cccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c21 |
71,405,202 | O=Cc1c(F)ccc([N+](=O)[O-])c1Cl |
136,180,098 | [Cr].[NH]c1c(/N=N\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(S(=O)(=O)O)c2ccccc12.[NH]c1c(/N=N\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(S(=O)(=O)O)c2ccccc12.[Na+].[Na+].[Na+] |
155,674,698 | CC(C)(C)OC(=O)NC(=O)NSC1CCCCC1 |
100,340,016 | CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 |
155,085,533 | C/N=C(/C=C\N)c1nc(-c2ccc(F)nc2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N |
118,194,157 | CN(C(=O)c1ccc(Cl)cc1-c1cnc(C(F)(F)F)cc1C#N)c1c(Cl)cccc1OCCC(=O)O |
2,362,030 | Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 |
131,967,108 | CC1(C)C(O)N(Cl)C(=O)N1Cl |
168,115,258 | CC(C)c1ccc(-n2[c-][n+]3c4c(cccc42)N(C)c2cc4ccccc4cc2-3)cc1.[Ir+3].c1ccc(-c2ccccn2)cc1 |
58,336,712 | CC(=O)Oc1ccc(C2=Cc3ccc(C)cc3OC2c2ccncc2)cc1 |
68,105,172 | COc1ccc(-c2ccc3c(c2)cc(C(=O)c2cnn(C4C=c5[nH]c(C)nc5=CC4)c2N)n3S(=O)(=O)c2ccc(C)cc2)cn1 |
98,073,117 | CCN(CC)C(=O)c1cnc(C(C)C)nc1C1CCC(CNC(=O)[C@@H]2CC=CCC2)CC1 |
153,461,249 | CC(C)c1cc(-c2sc3c(C(C)C)c(-c4sc5c(C(C)C)c(-c6cc(C(C)C)c(C(C)C)s6)sc5c4C(C)C)sc3c2C(C)C)sc1C(C)C |
118,963,689 | CCS(=O)(=O)c1cc(C#N)ccc1C(N)C1=C(Nc2cccc(CF)c2)CCC1=O |
165,152,260 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5cc6ccccc6c6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4)cc(-c4ccccc4)n3)c2)cc1 |
59,147,780 | Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c3oc4ccc5c(N(c6ccc(C)cc6)c6ccc(C)cc6)c6ccccc6c6oc7ccc2c3c7-c4c56)cc1 |
68,891,233 | CCC(CCc1sc2c(c1C#N)CCC(NC(C)c1ccc(Br)cc1)C2)CNC(=O)c1ccccc1O |
167,417,070 | Cc1ccc(OCc2cccc(CC3CCNCC3)n2)c(Cl)c1 |
157,406,001 | CC1(C)c2ccccc2-c2c(-c3cccc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n(-c7ccccc7)c6cc54)c3)cccc21.CC1(C)c2ccccc2-c2c1cc1ccccc1c2-n1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21.c1ccc(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1 |
22,612,878 | NC(=O)C(CCC(=O)O)N1C(=O)c2ccccc2C1[N+](=O)[O-] |
19,045,463 | CS(=O)(=O)Nc1ccc2c(c1)COC21CCNCC1 |
118,563,108 | COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NC(=O)[C@@H]2CCCN2)c(Br)c(C)c1-c1ccc(C)cc1 |
168,217,143 | Fc1cnc2ccc(-c3c[nH]c4nc(NCCC(F)(F)F)ncc34)cn12 |
93,620,089 | COc1ncccc1NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 |
123,449,130 | [C-]#[N+]C1C[C@H](OCC2CC2)CCC1n1cc(C(N)=O)c(N)n1 |
2,522,087 | COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c(OC)c1OC |
87,221,761 | CCOC(NC)(O[Si])OCC |
10,809,528 | NC(=O)CC[C@H]1C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)n21 |
169,002,102 | Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(OC(F)(F)F)cc2)C3=O)c(Cl)c1 |
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