CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
95,080,692 | Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3CCCCC3)Oc3ccc(Cl)cc32)cc1 |
165,100,683 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)c4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)nc(-c3ccc... |
159,180,735 | Nc1ncc(-c2ccccc2)nc1C(=O)Cc1cnccc1[C@@H]1C[C@H](N)[C@@H](O)[C@H](C2CC2)O1 |
121,392,377 | C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C |
59,185,197 | C=C1C=C(CCNC(=O)OC(C)(C)C)c2cc3c4c(c2O1)CCCN4CCC3 |
2,562,555 | O=C(COc1ncnc2sc3c(c12)CCC3)Nc1ccc2c(c1)OC1(CCCC1)O2 |
86,330,063 | C[C@@H](N[C@H]1CCNC1)c1nccs1 |
163,634,121 | CC1C=CC2=C(CCc3c2c2cccn2c2c4c(c5c6ccc7ccccc7c6c6cccn6c5c32)N2C=CCC2c2c-4ccc3ccccc23)C1 |
57,170,190 | COC(=O)c1c(C)n(-c2cccc(N)c2)c(C)cc1=O |
140,692,125 | [N-]=[NH+]c1ccc(Br)cc1 |
149,143,933 | CC1(C)c2ccccc2N(c2ccc3c(c2)Sc2ccccc2P3c2cccnc2)c2ccccc21 |
7,660,748 | CCc1noc(C)c1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 |
117,777,122 | CC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2[C@H](C1=O)C1C=C[C@H]2O1 |
153,702,426 | O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 |
160,454,372 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCC(=O)CCCc1nc2cc(C(C)=O)ccc2o1.CCCCCCC(=O)CCCc1nc2cc(C(C)=O)ccc2o1.CCCCCCC(=O)c1ccc2oc(CCCC(C)=O)nc2c1.CCCCCCC(=O)c1ccc2oc(CCCC(C)=O)nc2c1 |
5,730,995 | N/C(Cc1cccs1)=N/OC(=O)COc1ccc(Cl)cc1Cl |
123,979,630 | CC(Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)C1CNC(=O)C1 |
157,057,983 | CC(C)c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1.C[Si]1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc2-c2ccc3c(ccc4ccccc43)c21.C[Si]1(C)c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4ccccc34)cc2-c2c1ccc1c2ccc2ccccc21.C[Si]1(C)c2ccc(-c3c4ccccc4c(-c4c5ccccc5... |
25,730,751 | Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)no1 |
155,420,382 | CC/C=C\c1c(C)c2c3oc4ccccc4c3ccc2n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1 |
876,510 | CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1ccccc1 |
59,754,800 | CCCCCCCCCCCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1 |
22,118,353 | CCc1n[nH]c(=O)n(CC)c1=O |
100,056,422 | CCOCCC(=O)N[C@@H](C)c1c(C)nn(CC)c1C |
45,272,748 | N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1 |
73,348,597 | CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1cccc2c1Cc1ccccc1-2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O |
162,126,789 | CCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)cc(CC)c1OCCC(CC)(CC)CC |
19,746,942 | CCCCCCCCCCCCCCCCCCN(C)P1OCC2(CO1)COP(N(C)CCCCCCCCCCCCCCCCCC)OC2 |
132,023,202 | CCCCCCCCOc1ccc(-c2noc([C@@H]3C[C@H](O)CN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1C(F)(F)F |
160,935,978 | NC1CCc2ccc(CCS(=O)(=O)CCCF)cc2C1Cc1ccccc1 |
86,655,107 | CC(C)(C)OC(=O)NC1CCC(Nc2nc(OCCF)c(C#N)cc2F)CC1 |
145,613,913 | CC.CCCOc1ccc(C)cc1OC |
162,018,723 | CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1O.COC(=O)C(C)CC(CCl)C(=O)OC.COC(=O)C(C)CC(CON1C(C)(C)CC(NC(=O)c2ccccc2)CC1(C)C)C(=O)OC.Cl[Cu].Cl[Cu]Cl |
70,070,519 | Cc1cc(C)c(S(=O)(=O)C(N)C(N)C(=O)O)c(C)c1 |
132,186,740 | CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1 |
146,525,294 | COO[C@@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(N)ncnc21 |
131,984,272 | C=C1C=CCC2(CCCC2C)C1C(=O)O |
166,680,603 | NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)C(CCC(=O)O)NC(=O)CF |
160,141,836 | Brc1cccc2c1oc1cccnc12.Oc1c(Br)cccc1-c1ncccc1Br |
95,225,893 | Cc1nn(C[C@@H](C)NCCS(=O)(=O)N(C)C)c(C)c1Cl |
129,058,010 | C=CCCC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](CC)[C@H]1C(=O)OCC(C)C)C(C)(C)C |
125,773,728 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCc3cccc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br |
11,539,088 | CCN1CCN(c2cc(-c3ccccc3)nc(Nc3ccc(OC)c(Cl)c3)n2)CC1 |
124,828,348 | CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@@H]5C(c6cccc([N+](=O)[O-])c6)=NO[C@H]45)[C@@H]3C2=O)cc1 |
71,853,006 | Cc1cc(CC(=O)N2CCSc3ccc(C(F)(F)F)cc32)no1 |
125,096,555 | CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 |
169,675,472 | C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nc(C4CC4)sc3c1)C1CC1)nc2-c1cc(F)c(F)cc1F |
118,381,398 | O=C(NCCN1CCC(F)(F)C1)c1n[nH]c2ccc(-c3cccnc3)cc12 |
89,783,970 | O=C(NC1CCOCC1)c1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1 |
22,724,609 | COc1ccc(NC(=O)/C=C(/C)c2ccc3ccccc3c2)c(C(=O)O)c1 |
64,392 | C1CCC(/N=C(/NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1 |
163,901,739 | C(=C/c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(/C=C/c5ccccc5)cc4)cc3)cc2)cc1)\c1ccccc1.C(=C/c1ccc2cc(N(c3ccccc3)c3ccccc3)ccc2c1)\c1ccc2cc(N(c3ccccc3)c3ccccc3)ccc2c1.CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C4CCCCC4)cc3)c3ccc(C(C)(C)C)cc23)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(-c3c4c... |
69,748,278 | CC(C)[C@@H]1SC=CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)O)C1=O |
123,545,812 | O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2COC2)nc(N2CCN(C(=O)C3CC3)CC2)n1 |
154,983,081 | CC(C)[C@@H](O)C12NC(=O)[C@@H](CCCl)C1N(C(=O)Oc1ccc(CC(N)C(=O)O)cc1)C2=O |
20,916,755 | CNC(=O)c1ccc(-c2nc(CSc3ccc(C)cc3)c(C)o2)cc1 |
163,386,430 | C=C.C=C(/C=C\C)/C(S)=C/NC |
117,734,503 | O=C(CN1CCCc2ccccc21)Nc1ccc(C(=O)NCc2cccnc2)cc1 |
2,021,011 | Cc1ccc(Cl)cc1-n1ncc2c1ncn1nc(-c3ccc(O)cc3)nc21 |
126,033,960 | Cc1ccccc1CSCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O |
50,739,714 | CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cccc(F)c2)C1=O |
57,790,665 | COCCCOc1cc(N(C(=O)[C@@H]2C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C2)C2CC2)ccc1C |
68,645,625 | CCC(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2nnn(C(C)C)c2n1 |
157,660,897 | CCCC(OC)OC.CCC[C@@H]1O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1 |
162,438,275 | Cc1cc2c([nH]1)/C=C1\C(=O)Nc3ccc(cc31)-c1ccnn1CCOCCNC2=O |
57,913,359 | Cc1ccc(-c2ccc3c(c2)p(-c2ccccc2)c2c4cc5c(cc4p(-c4ccccc4)c32)c2c(c3ccc(-c4ccc(C)cc4)cc3p2-c2ccccc2)p5-c2ccccc2)cc1 |
170,350,627 | Cc1ccc(-c2cc([C@]3(O)CCN(C)C3=O)on2)cc1-c1cccc(C(N)=O)n1 |
170,641,242 | Nc1cc(-c2ccc3ncnc(-c4cnc(N5CCC6(CCOC6)CC5)c(F)c4)c3c2)ccn1 |
140,897,769 | Cc1snc(C(N)=O)c1OC(F)(F)F |
129,256,147 | C[C@@H]1C[C@H]1C(=O)N1CC(O)C1 |
70,827,936 | CCN(CCN(C)CCC1CCC(NC(=O)C2CCOCC2)CC1)c1noc2cc(Cl)ccc12 |
171,046,241 | c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3c4ccccc4c4ccccc4c3cc2c1 |
46,767,871 | O=C(CC(c1ccccc1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1 |
46,330,301 | CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCCN3CCCC3=O)ccc21 |
155,356,616 | O=C(NCC(F)(F)F)n1cc(-c2ccnc3nc(-c4ccccc4)[nH]c23)cn1 |
88,992,705 | Cc1ccc(S(=O)(=O)NC2CCC(C(=O)O)CC2)cc1N |
99,933,272 | OCCOc1ccccc1CN1CC[C@H]1c1ccccc1 |
66,980,702 | CN(C(=O)O)c1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cn2)c(F)c1 |
18,562,225 | COc1ccc(-c2ccc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nn2)cc1OC |
92,254,430 | COc1cccc([C@@H]2Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c1OC |
89,797,115 | C[C@H](NC(=O)c1nc(-c2cc(F)ccc2F)n2c1CN(C)CCC2)C(N)=O |
100,608,495 | CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 |
143,720,798 | C=C1Cc2c(cccc2OCC(O)CNCCOC2=CC=CCC2(C)OC)N1.C=CC |
25,274,391 | COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1csc2nc(-c3ccccc3)cn12 |
70,693,190 | COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(I)cc1 |
170,173,118 | C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CN(C(=O)N[C@H](C(=O)N7CC(O)CC7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 |
92,699,932 | COCCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1 |
69,236,952 | CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(CC1(COc2nc(-c3ccccc3)ns2)CCC1)C(=O)O |
68,108,813 | COc1c(OC)c(OC)c2c(O)cc(=O)oc2c1OC |
88,711,859 | CCCCC/C=C(\O/C(=C\CCCCC)C(C)(C)C)C(C)(C)C |
97,020,237 | C[C@H](COCC(F)(F)F)NC(=O)C1CCN(c2nc3ccccc3o2)CC1 |
130,287,624 | CCN(CC)Cc1ccc2c(c1)Cc1ccc3c(c1-2)Cc1ccccc1-3 |
67,175,748 | CC(=O)CN(COc1ccc(F)cc1Br)c1cccc(C(=O)O)c1 |
21,805,408 | CN(C)CCNO |
134,597,180 | CO[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](C)[C@@H]1C |
86,648,226 | COC(=O)c1c(OC)ccc2nc(Cl)c(-c3ccccc3)nc12 |
126,233,108 | Cc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)/C=C/c3ccccc3)c2)c1 |
146,472,643 | CN1CCN(C[C@H]2Cc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CC1 |
161,876,437 | CC1(C)c2ccccc2-c2ccc3c(c21)c1ncncc1n3-c1nc(-c2ccccc2)nc(-c2cccc3sc4ccccc4c23)n1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-n3c4ccccc4c4cc5c(cc4... |
90,263,778 | c1ccc(-c2cccc(N(c3ccccc3-c3ccccc3)c3cc4c5cc(N(c6ccccc6)c6ccccc6-c6ccccc6)c6ccccc6c5sc4c4ccccc34)c2)cc1 |
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