smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C1OC=CS(=O)(=O)C11CCO1 | CC=C1OC=CS(=O)(=O)C12CCO2 | false | CCC1CCCC(C)(C)C12CCC2 | C=C1OC=CS(=O)(=O)C12CCO2 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
O=C1CS(=O)(=O)NC2C=CC=C2N1 | O=C1CS(=O)(=O)NC2C=CC=C2N1 | true | CC1CC2CCCC2CC(C)(C)C1 | O=C1CS(=O)(=O)NC2C=CC=C2N1 | 200.219 | 46.0762 | -1.1421 | 3 | 2 | 21 | 75.27 |
C#CC1=NSC(=C1)C1OC1C1CC1 | C#Cc1cc(C2OC2C2CC2)sn1 | false | CCC1CCC(C2CC2C2CC2)C1 | c1cc(C2OC2C2CC2)sn1 | 191.255 | 50.387 | 1.9743 | 3 | 0 | 22 | 25.42 |
CC1CC(O)CC2=C(SN=C12)C=C | C=Cc1snc2c1CC(O)CC2C | false | CCC1CCC2C(C)CC(C)CC12 | c1snc2c1CCCC2 | 195.287 | 54.9478 | 2.1967 | 3 | 1 | 26 | 33.12 |
OC1=C(C=C(O1)C=C)C1=CC=CS1 | C=Cc1cc(-c2cccs2)c(O)o1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1csc(-c2ccoc2)c1 | 192.239 | 53.7768 | 3.3567 | 3 | 1 | 21 | 33.37 |
C#CCC(CC#C)CC1=NSN=N1 | C#CCC(CC#C)Cc1nnsn1 | false | CCCC(CCC)CC1CCCC1 | c1nnsn1 | 191.259 | 51.798 | 1.1384 | 4 | 0 | 22 | 38.67 |
COCC1C=CC(OS1(=O)=O)=CC | CC=C1C=CC(COC)S(=O)(=O)O1 | false | CCCC1CCC(CC)CC1(C)C | C=C1C=CCS(=O)(=O)O1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 52.6 |
N=CC1=C2NS(=O)(=O)C=NC2=NC1 | N=CC1=C2NS(=O)(=O)C=NC2=NC1 | true | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)C=NC2=NCC=C2N1 | 198.207 | 48.6592 | -0.73653 | 5 | 2 | 19 | 94.74 |
NC(=N)C1C2NC3CC2S(=O)(=O)C13 | N=C(N)C1C2NC3CC2S(=O)(=O)C31 | false | CC(C)C1C2CC3CC2C(C)(C)C31 | O=S1(=O)C2CC3NC2CC31 | 201.251 | 47.2286 | -1.55173 | 4 | 3 | 24 | 96.04 |
ONC(=S)N1C=CC2(CC2)CC1=N | N=C1CC2(C=CN1C(=S)NO)CC2 | false | CCC(C)C1CCC2(CC2)CC1C | N=C1CC2(C=CN1)CC2 | 197.263 | 52.5099 | 1.22697 | 3 | 3 | 24 | 59.35 |
CCC(=C)C(C)C1CN1S(N)(=O)=O | C=C(CC)C(C)C1CN1S(N)(=O)=O | false | CCC(C)C(C)C1CC1C(C)(C)C | C1CN1 | 204.295 | 52.1962 | 0.4764 | 2 | 1 | 29 | 63.17 |
COC1=C(Cl)C(CC#N)=C(N1)C#N | COc1[nH]c(C#N)c(CC#N)c1Cl | false | CCCC1C(CC)CC(CC)C1C | c1cc[nH]c1 | 195.609 | 46.3867 | 1.61446 | 3 | 1 | 19 | 72.6 |
CC=C1CCOCC2=CSC(O1)=C2 | CC=C1CCOCc2csc(c2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C=C1CCOCc2csc(c2)O1 | 196.271 | 52.977 | 2.951 | 3 | 0 | 25 | 18.46 |
NCC#CC=CCN1SC=NC1=O | NCC#CC=CCn1scnc1=O | false | CCCCCCCC1CCCC1C | O=c1ncs[nH]1 | 195.247 | 52.3444 | -0.1769 | 5 | 1 | 22 | 60.91 |
COC1OCS(=O)(=O)C11CCC=C1 | COC1OCS(=O)(=O)C12C=CCC2 | false | CCC1CCC(C)(C)C12CCCC2 | O=S1(=O)COCC12C=CCC2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
OC1C2CC3=CC1(NC3)S(=O)(=O)N2 | O=S1(=O)NC2CC3=CC1(NC3)C2O | false | CC1C2CC3CCC1(C3)C(C)(C)C2 | O=S1(=O)NC2CC3=CC1(C2)NC3 | 202.235 | 45.284 | -1.7215 | 4 | 3 | 23 | 78.43 |
OC1C(C#C)C(=C)C2=C1C(Cl)=CN2 | C#CC1C(=C)c2[nH]cc(Cl)c2C1O | false | CCC1C(C)C2CCC(C)C2C1C | C=C1CCc2cc[nH]c21 | 193.633 | 52.1195 | 1.9777 | 1 | 2 | 21 | 36.02 |
CC1=NC2=C(NCC2C(N)CO)S1 | Cc1nc2c(s1)NCC2C(N)CO | false | CCC(C)C1CCC2CC(C)CC21 | c1nc2c(s1)NCC2 | 199.279 | 53.1429 | 0.28022 | 5 | 3 | 26 | 71.17 |
CC12CC1(O)C(CCO)NS2(=O)=O | CC12CC1(O)C(CCO)NS2(=O)=O | true | CCCC1CC(C)(C)C2(C)CC12C | O=S1(=O)NCC2CC21 | 207.251 | 45.5181 | -1.4361 | 4 | 3 | 26 | 86.63 |
CC1=NSC=C1C=CCC1CNC1 | Cc1nscc1C=CCC1CNC1 | false | CC1CCCC1CCCC1CCC1 | C(=Cc1cnsc1)CC1CNC1 | 194.303 | 56.8617 | 2.07422 | 3 | 1 | 27 | 24.92 |
NC1C2C=CN(O)C(=S)N2C1C#C | C#CC1C(N)C2C=CN(O)C(=S)N12 | false | CCC1C(C)C2CCC(C)C(C)C12 | S=C1NC=CC2CCN12 | 195.247 | 51.5869 | -0.4969 | 3 | 2 | 22 | 52.73 |
COC=CC(N)CC1=CSC(O)=C1 | COC=CC(N)Cc1csc(O)c1 | false | CCCCC(C)CC1CCC(C)C1 | c1ccsc1 | 199.275 | 53.8122 | 1.4836 | 4 | 2 | 26 | 55.48 |
CC#CC1=C(Cl)C(NC(N)=S)=NO1 | CC#Cc1onc(NC(N)=S)c1Cl | false | CCCC1CCC(CC(C)C)C1C | c1cnoc1 | 215.665 | 54.4731 | 1.3549 | 3 | 2 | 19 | 64.08 |
CC1=CC2(C)C(NNS2(=O)=O)C=C1 | CC1=CC2(C)C(C=C1)NNS2(=O)=O | false | CC1CCC2CCC(C)(C)C2(C)C1 | O=S1(=O)NNC2C=CC=CC21 | 200.263 | 50.2812 | 0.0674 | 3 | 2 | 25 | 58.2 |
NN1C2CC(OS1(=O)=O)(C=C)C=C2 | C=CC12C=CC(C1)N(N)S(=O)(=O)O2 | false | CCC12CCC(C1)C(C)C(C)(C)C2 | O=S1(=O)NC2C=CC(C2)O1 | 202.235 | 46.5042 | -0.3096 | 4 | 1 | 23 | 72.63 |
C=C1CCC2NNS(=O)(=O)C2CO1 | C=C1CCC2NNS(=O)(=O)C2CO1 | true | CC1CCC2CCC(C)(C)C2CC1 | C=C1CCC2NNS(=O)(=O)C2CO1 | 204.251 | 47.0932 | -0.5147 | 4 | 2 | 25 | 67.43 |
CC1(O)CC1C1=C(Cl)C(=NN1)C#C | C#Cc1n[nH]c(C2CC2(C)O)c1Cl | false | CCC1CCC(C2CC2(C)C)C1C | c1cc(C2CC2)[nH]n1 | 196.637 | 49.5145 | 1.2827 | 2 | 2 | 22 | 48.91 |
COC=CC1=C(N)SC2=C1SN=N2 | COC=Cc1c(N)sc2nnsc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2snnc2s1 | 213.287 | 55.7474 | 1.9521 | 6 | 1 | 20 | 61.03 |
C=C(C=NN=CC#C)C1=CN=NS1 | C#CC=NN=CC(=C)c1cnns1 | false | CCCCCCC(C)C1CCCC1 | c1csnn1 | 190.231 | 54.76 | 1.2411 | 5 | 0 | 19 | 50.5 |
CNC(C#N)C1(CS(N)(=O)=O)CC1 | CNC(C#N)C1(CS(N)(=O)=O)CC1 | true | CCC(CC)C1(CC(C)(C)C)CC1 | C1CC1 | 203.267 | 48.1019 | -0.83332 | 4 | 2 | 26 | 95.98 |
CCC(C(C=O)=NO)C1=CSN=N1 | CCC(C(C=O)=NO)c1csnn1 | false | CCC(CC)C(CC)C1CCCC1 | c1csnn1 | 199.235 | 48.2265 | 1.0608 | 6 | 1 | 22 | 75.44 |
C=COC1=C(NC2COC2)C=CS1 | C=COc1sccc1NC1COC1 | false | CCCC1CCCC1CC1CCC1 | c1cc(NC2COC2)cs1 | 197.259 | 53.3737 | 2.0811 | 4 | 1 | 24 | 30.49 |
CC1NC=CC2=C1NC1=C2N=NS1 | CC1NC=Cc2c1[nH]c1snnc21 | false | CC1CCCC2C1CC1CCCC12 | C1=Cc2c([nH]c3snnc23)CN1 | 192.247 | 52.3504 | 1.6543 | 4 | 2 | 21 | 53.6 |
OC1=C(OC2=CCC3OC23)SC=C1 | Oc1ccsc1OC1=CCC2OC12 | false | CC1CCCC1CC1CCC2CC12 | C1=C(Oc2cccs2)C2OC2C1 | 196.227 | 47.9728 | 1.8875 | 4 | 1 | 21 | 41.99 |
NN=CNC1CC2=C(Cl)C=NC=C12 | NN=CNC1Cc2c(Cl)cncc21 | false | CCCCC1CC2C(C)CCCC12 | c1cc2c(cn1)CC2 | 196.641 | 51.5071 | 0.8238 | 3 | 2 | 22 | 63.3 |
CN(N1CCC2=C1N=NS2)C(C)=O | CC(=O)N(C)N1CCc2snnc21 | false | CC(C)C(C)C1CCC2CCCC21 | C1Cc2snnc2N1 | 198.251 | 49.403 | 0.2939 | 5 | 0 | 23 | 49.33 |
CC12CC(O1)C=CCS(=O)(=O)C2=O | CC12CC(C=CCS(=O)(=O)C1=O)O2 | false | CC1C(C)(C)CCCC2CC1(C)C2 | O=C1C2CC(C=CCS1(=O)=O)O2 | 202.231 | 45.8288 | 0.0452 | 4 | 0 | 23 | 60.44 |
CC1C=NNCC1NC(=S)N(C)O | CC1C=NNCC1NC(=S)N(C)O | true | CC(C)C(C)CC1CCCCC1C | C1=NNCCC1 | 202.283 | 54.7299 | -0.2244 | 4 | 3 | 27 | 59.89 |
O=S1(=O)CC2(C=CCCON12)C#N | N#CC12C=CCCON1S(=O)(=O)C2 | false | CCC12CCCCCC1C(C)(C)C2 | O=S1(=O)CC2C=CCCON21 | 200.219 | 43.6788 | -0.21432 | 4 | 0 | 21 | 70.4 |
CC(NC(=S)N(C)O)C(=O)CC#C | C#CCC(=O)C(C)NC(=S)N(C)O | false | CCCC(C)C(C)CC(C)C(C)C | 200.263 | 53.2022 | 0.1628 | 3 | 2 | 25 | 52.57 | |
CCC1C2C(CC2=O)NNS1(=O)=O | CCC1C2C(=O)CC2NNS1(=O)=O | false | CCC1C2C(C)CC2CCC1(C)C | O=C1CC2NNS(=O)(=O)CC12 | 204.251 | 46.1722 | -0.8398 | 4 | 2 | 25 | 75.27 |
OCCN(O)C(=N)C1=CC(O)=CS1 | N=C(c1cc(O)cs1)N(O)CCO | false | CCCC(C)C(C)C1CCC(C)C1 | c1ccsc1 | 202.235 | 48.3908 | 0.46257 | 5 | 4 | 23 | 87.78 |
CC#CC(C)C1NC2=C(N)SC=C12 | CC#CC(C)C1Nc2c1csc2N | false | CCCC(C)C1CC2C(C)CCC12 | c1scc2c1CN2 | 192.287 | 57.7091 | 2.4563 | 3 | 2 | 25 | 38.05 |
CN1C(=C)C(CNCC=O)NC1=S | C=C1C(CNCC=O)NC(=S)N1C | false | CCCCCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 199.279 | 55.3584 | -0.5229 | 3 | 2 | 26 | 44.37 |
NC(C#C)C1C2CC3=C(SC=C3)N12 | C#CC(N)C1C2Cc3ccsc3N21 | false | CCC(C)C1C2CC3CCCC3C21 | c1cc2c(s1)N1CC1C2 | 190.271 | 54.8864 | 0.8219 | 3 | 1 | 23 | 29.03 |
CCOC1=C(N)C(=O)SN1N1CC1 | CCOc1c(N)c(=O)sn1N1CC1 | false | CCCC1C(C)C(C)CC1C1CC1 | O=c1ccn(N2CC2)s1 | 201.251 | 52.1114 | -0.1577 | 6 | 1 | 24 | 60.26 |
CC1C2C(=N)N(C(N)=S)C(=C)C12O | C=C1N(C(N)=S)C(=N)C2C(C)C12O | false | CC(C)C1C(C)C2C(C)C2(C)C1C | C=C1NC(=N)C2CC12 | 197.263 | 53.0949 | 0.03357 | 3 | 3 | 24 | 73.34 |
NN=C1C(CNNS1(=O)=O)=CC=C | C=CC=C1CNNS(=O)(=O)C1=NN | false | CCCC1CCCC(C)(C)C1CC | C=C1CNNS(=O)(=O)C1=N | 202.239 | 49.9606 | -1.1914 | 5 | 3 | 23 | 96.58 |
CC(CC=O)NC1=NN(C)SC1=O | CC(CC=O)Nc1nn(C)sc1=O | false | CCCC(C)CC1CC(C)CC1C | O=c1cn[nH]s1 | 201.251 | 51.1207 | 0.2312 | 6 | 1 | 24 | 63.99 |
O=S1(=O)C2NN=CNC1(C=C2)C#N | N#CC12C=CC(NN=CN1)S2(=O)=O | false | CCC12CCCCC(CC1)C2(C)C | O=S1(=O)C2C=CC1NN=CN2 | 198.207 | 44.9552 | -1.34692 | 6 | 2 | 19 | 94.35 |
OC(C#CC1=CN=NS1)C(=C)C=O | C=C(C=O)C(O)C#Cc1cnns1 | false | CCC(C)C(C)CCC1CCCC1 | c1csnn1 | 194.215 | 47.9978 | 0.0056 | 5 | 1 | 19 | 63.08 |
NC12CC(C=C1)(N1CC21)S(O)(=O)=O | NC12C=CC(S(=O)(=O)O)(C1)N1CC12 | false | CC12CCC(C(C)(C)C)(C1)C1CC12 | C1=CC2CC1C1CN21 | 202.235 | 45.449 | -1.0743 | 4 | 2 | 23 | 83.4 |
CC1CCOC=COCS(=O)(=O)O1 | CC1CCOC=COCS(=O)(=O)O1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)COC=COCCCO1 | 208.235 | 45.1278 | 0.5869 | 5 | 0 | 25 | 61.83 |
CC=C1CS(=O)(=O)OC2C(C)OC12 | CC=C1CS(=O)(=O)OC2C(C)OC12 | true | CCC1CC(C)(C)CC2C(C)CC12 | C=C1CS(=O)(=O)OC2COC12 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
CN1NC(CS1(=O)=O)C1=NOCO1 | CN1NC(C2=NOCO2)CS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=S1(=O)CC(C2=NOCO2)NN1 | 207.211 | 42.9455 | -1.5474 | 6 | 1 | 22 | 80.23 |
CC(=N)C=C(NN=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CC(C)=N)NN=C | false | CCCC(CC(C)C)C(C)(C)CC | 201.251 | 53.2852 | 0.63097 | 5 | 2 | 24 | 82.38 | |
CCC1CC1OS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)OC1CC1CC | false | CCC1CC1CC(C)(C)C(C)CC | C1CC1 | 206.263 | 48.4166 | 0.6373 | 4 | 1 | 27 | 63.6 |
CC#CC1OC2C(NS2(=O)=O)C1=C | C=C1C(C#CC)OC2C1NS2(=O)=O | false | CCCC1CC2C(CC2(C)C)C1C | C=C1COC2C1NS2(=O)=O | 199.231 | 47.0945 | -0.4076 | 3 | 1 | 22 | 55.4 |
CNC(C)C(C=O)C1=CC(=O)SN1 | CNC(C)C(C=O)c1cc(=O)s[nH]1 | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1cc[nH]s1 | 200.263 | 52.2664 | 0.3268 | 4 | 2 | 25 | 61.96 |
CC1=NNCCC1CCNC(N)=S | CC1=NNCCC1CCNC(N)=S | true | CC(C)CCCC1CCCCC1C | C1=NNCCC1 | 200.311 | 58.6238 | 0.1951 | 3 | 3 | 29 | 62.44 |
CC(C)(O)C1=C(Cl)C(=O)N=CC=N1 | CC(C)(O)c1nccnc(=O)c1Cl | false | CC1CCCCC(C(C)(C)C)C1C | O=c1ccnccn1 | 200.625 | 48.5568 | 0.7176 | 4 | 1 | 22 | 63.08 |
CC1=CC(=CCC=C1)C1=NN=NS1 | CC1=CC(c2nnns2)=CCC=C1 | false | CC1CCCCC(C2CCCC2)C1 | C1=CCC=C(c2nnns2)C=C1 | 191.259 | 53.195 | 2.2227 | 4 | 0 | 22 | 38.67 |
CC1=C(Cl)C(=O)C=C(N1)C1CNC1 | Cc1[nH]c(C2CNC2)cc(=O)c1Cl | false | CC1CC(C2CCC2)CC(C)C1C | O=c1cc[nH]c(C2CNC2)c1 | 198.653 | 52.4204 | 1.02352 | 2 | 2 | 24 | 44.89 |
CC(CN)(OC=C)C1=CSC(=N)N1 | C=COC(C)(CN)c1csc(=N)[nH]1 | false | CCCC(C)(CC)C1CCC(C)C1 | N=c1[nH]ccs1 | 199.279 | 52.2128 | 0.88967 | 4 | 3 | 26 | 74.89 |
OC1COCCC2=C(SC=C2)C1=O | O=C1c2sccc2CCOCC1O | false | CC1CCCCC2CCCC2C1C | O=C1CCOCCc2ccsc21 | 198.243 | 49.1793 | 0.8644 | 4 | 1 | 23 | 46.53 |
ON=C1CCN=CN1S(=O)(=O)C=C | C=CS(=O)(=O)N1C=NCCC1=NO | false | CCC1CCCCC1C(C)(C)CC | N=C1CCN=CN1 | 203.223 | 48.1533 | -0.0186 | 5 | 1 | 22 | 82.33 |
CC1(C=C)C=CC2=C1SC(S2)=NN | C=CC1(C)C=Cc2sc(=NN)sc21 | false | CCC1CC2CCC(C)(CC)C2C1 | N=c1sc2c(s1)CC=C2 | 210.327 | 58.5294 | 2.0545 | 4 | 1 | 23 | 38.38 |
OCC1NCC2=C1C1=C(NCC1)S2 | OCC1NCc2sc3c(c21)CCN3 | false | CCC1CCC2CC3CCCC3C12 | C1Cc2c(sc3c2CNC3)N1 | 196.275 | 53.1792 | 0.8527 | 4 | 3 | 25 | 44.29 |
CC1=CN(O)C(=S)NC1(C=O)C#C | C#CC1(C=O)NC(=S)N(O)C=C1C | false | CCC1(CC)CC(C)C(C)CC1C | S=C1NC=CCN1 | 196.231 | 50.7442 | 0.0404 | 3 | 2 | 21 | 52.57 |
C1NC2=C(CC3OC3C=C1)SN=N2 | C1=CC2OC2Cc2snnc2NC1 | false | C1CCC2CC2CC2CCCC2C1 | C1=CC2OC2Cc2snnc2NC1 | 195.247 | 49.9037 | 0.8297 | 5 | 1 | 22 | 50.34 |
NC(=S)N1CC2CC3CC(N1)C3O2 | NC(=S)N1CC2CC3CC(N1)C3O2 | true | CC(C)C1CC2CC3CC(C1)C3C2 | C1NNC2CC3CC1OC32 | 199.279 | 51.8001 | -0.4038 | 3 | 2 | 26 | 50.52 |
CC1(CON2C(=C)CNC2=S)CO1 | C=C1CNC(=S)N1OCC1(C)CO1 | false | CC1CCC(C)C1CCC1(C)CC1 | C=C1CNC(=S)N1OCC1CO1 | 200.263 | 51.8887 | 0.4107 | 3 | 1 | 25 | 37.03 |
O=S1(=O)C2CC2C2OCC=NN=C12 | O=S1(=O)C2=NN=CCOC2C2CC21 | false | CC1(C)C2CCCCCC2C2CC21 | O=S1(=O)C2=NN=CCOC2C2CC21 | 200.219 | 46.4818 | -0.4136 | 5 | 0 | 21 | 68.09 |
NCC(O)C=CC=CC1=CN=CS1 | NCC(O)C=CC=Cc1cncs1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 196.275 | 55.3492 | 1.0321 | 4 | 2 | 25 | 59.14 |
CNNC(=S)N(C)C(=C)CCC=O | C=C(CCC=O)N(C)C(=S)NNC | false | CCCCC(C)C(C)C(C)CCC | 201.295 | 56.9944 | 0.4199 | 3 | 2 | 28 | 44.37 | |
CC(CC1=CSC(O1)=NO)C1CN1 | CC(Cc1csc(=NO)o1)C1CN1 | false | CCC1CCC(CC(C)C2CC2)C1 | N=c1oc(CCC2CN2)cs1 | 200.263 | 48.5932 | 0.7814 | 5 | 2 | 25 | 67.67 |
CC12CS(=O)(=O)COC(=O)C1CO2 | CC12CS(=O)(=O)COC(=O)C1CO2 | true | CC1CCC(C)(C)CC2(C)CCC12 | O=C1OCS(=O)(=O)CC2OCC12 | 206.219 | 42.5928 | -0.6794 | 5 | 0 | 23 | 69.67 |
ON1C(=O)SC=C1CCCOC=C | C=COCCCc1csc(=O)n1O | false | CCCCCCC1CCC(C)C1C | O=c1[nH]ccs1 | 201.247 | 50.2335 | 1.2398 | 5 | 1 | 24 | 51.46 |
O=C1NC2CC2C2CNC(=S)N2O1 | O=C1NC2CC2C2CNC(=S)N2O1 | true | CC1CC2CC2C2CCC(C)C2C1 | O=C1NC2CC2C2CNC(=S)N2O1 | 199.235 | 47.7394 | -0.4116 | 3 | 2 | 22 | 53.6 |
CC(=O)OC=CCCNS(N)(=O)=O | CC(=O)OC=CCCNS(N)(=O)=O | true | CC(C)CCCCCCC(C)(C)C | 208.239 | 46.6329 | -0.7536 | 4 | 2 | 25 | 98.49 | |
OC1CC2C3CCC(NS2(=O)=O)C13 | O=S1(=O)NC2CCC3C2C(O)CC31 | false | CC1CC2C3CCC(CC2(C)C)C13 | O=S1(=O)NC2CCC3C2CCC31 | 203.263 | 46.4693 | -0.5526 | 3 | 2 | 26 | 66.4 |
CC(=C)C1C=CC(O)(C=C)S1(=O)=O | C=CC1(O)C=CC(C(=C)C)S1(=O)=O | false | CCC1(C)CCC(C(C)C)C1(C)C | O=S1(=O)CC=CC1 | 200.259 | 51.8086 | 0.7903 | 3 | 1 | 25 | 54.37 |
CC1CNC(C)(C)C(O)CS1(=O)=O | CC1CNC(C)(C)C(O)CS1(=O)=O | true | CC1CC(C)(C)C(C)CCC1(C)C | O=S1(=O)CCCNCC1 | 207.295 | 51.3373 | -0.4676 | 4 | 2 | 30 | 66.4 |
C=C1CNCC1CCC1=CC=CS1 | C=C1CNCC1CCc1cccs1 | false | CC1CCCC1CCC1CCCC1 | C=C1CNCC1CCc1cccs1 | 193.315 | 58.1397 | 2.4563 | 2 | 1 | 28 | 12.03 |
CCOC12CC1NC(=S)NOC2=O | CCOC12CC1NC(=S)NOC2=O | true | CCCC12CC1CC(C)CCC2C | O=C1ONC(=S)NC2CC12 | 202.235 | 47.7234 | -0.5301 | 4 | 2 | 23 | 59.59 |
CC1(CN(C1)S(=O)(=O)NC=C)C=C | C=CNS(=O)(=O)N1CC(C)(C=C)C1 | false | CCCC(C)(C)C1CC(C)(CC)C1 | C1CNC1 | 202.279 | 52.1295 | 0.4722 | 2 | 1 | 27 | 49.41 |
OC1CC(C#CC=O)C2=C1SN=C2 | O=CC#CC1CC(O)c2sncc21 | false | CCCCC1CC(C)C2CCCC12 | c1nsc2c1CCC2 | 193.227 | 48.2718 | 0.8661 | 4 | 1 | 20 | 50.19 |
NC(CO)C1=C2CC3CN3C2=CS1 | NC(CO)c1scc2c1CC1CN21 | false | CCC(C)C1CCC2C3CC3CC12 | c1scc2c1CC1CN21 | 196.275 | 53.1712 | 0.4849 | 4 | 2 | 25 | 49.26 |
CN1CC2=C(CC(=C)C1)SC(N)=C2 | C=C1Cc2sc(N)cc2CN(C)C1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1CNCc2ccsc2C1 | 194.303 | 57.9094 | 1.8744 | 3 | 1 | 27 | 29.26 |
CN=C1CS(=O)(=O)C(C=NN1)C#C | C#CC1C=NNC(=NC)CS1(=O)=O | false | CCC1CCCC(CC)C(C)(C)C1 | N=C1CS(=O)(=O)CC=NN1 | 199.235 | 51.3945 | -0.9797 | 4 | 1 | 22 | 70.89 |
CNCC1OCC1CNNC(N)=S | CNCC1OCC1CNNC(N)=S | true | CCCC1CCC1CCCC(C)C | C1COC1 | 204.299 | 55.0805 | -1.4414 | 4 | 4 | 29 | 71.34 |
CN1C(SC(C(C)=C)=C1C)=NC=O | C=C(C)c1sc(=NC=O)n(C)c1C | false | CCCC1CC(C(C)C)C(C)C1C | N=c1[nH]ccs1 | 196.275 | 54.362 | 1.48522 | 3 | 0 | 25 | 34.36 |
CC12CC3N4C1CN2CC4S3(=O)=O | CC12CC3N4C1CN2CC4S3(=O)=O | true | CC1(C)C2CC3CC4C2C1CC34C | O=S1(=O)C2CC3C4CN3CC1N42 | 200.263 | 46.7178 | -0.7708 | 4 | 0 | 25 | 40.62 |
CC1CCN1C1=C2C=NSC2=NN1 | CC1CCN1c1[nH]nc2sncc12 | false | CC1CCC1C1CCC2CCCC21 | c1nsc2n[nH]c(N3CCC3)c12 | 194.263 | 53.1907 | 1.618 | 4 | 1 | 23 | 44.81 |
CC(OC(C#N)C#N)C1=CN=NS1 | CC(OC(C#N)C#N)c1cnns1 | false | CCC(CC)CC(C)C1CCCC1 | c1csnn1 | 194.219 | 44.423 | 1.03146 | 6 | 0 | 19 | 82.59 |
OCC1=C2N(C3=CON=C23)C(=N)S1 | N=c1sc(CO)c2n1-c1conc1-2 | false | CCC1CC(C)C2C3CCCC3C12 | N=c1scc2n1-c1conc1-2 | 195.203 | 44.4785 | 0.47897 | 6 | 2 | 18 | 75.04 |
NS(=O)(=O)C1CC=CC2C(O)C2N1 | NS(=O)(=O)C1CC=CC2C(O)C2N1 | true | CC1C2CCCC(C(C)(C)C)CC12 | C1=CC2CC2NCC1 | 204.251 | 47.0727 | -1.4902 | 4 | 3 | 25 | 92.42 |
CC(=C)C1CON(C=N)S(=O)(=O)C1 | C=C(C)C1CON(C=N)S(=O)(=O)C1 | false | CCC1CCC(C(C)C)CC1(C)C | O=S1(=O)CCCON1 | 204.251 | 48.6655 | 0.36277 | 4 | 1 | 25 | 70.46 |
COC1=C2C(=CS1)C=C(N)C=C2Cl | COc1scc2cc(N)cc(Cl)c12 | false | CCC1CCC2CC(C)CC(C)C12 | c1ccc2cscc2c1 | 213.689 | 57.7994 | 3.1455 | 3 | 1 | 21 | 35.25 |
CC(=C)C1CC2CC2C2=C1N=NS2 | C=C(C)C1CC2CC2c2snnc21 | false | CC(C)C1CC2CC2C2CCCC12 | C1CC2CC2c2snnc21 | 192.287 | 52.929 | 2.705 | 3 | 0 | 25 | 25.78 |
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