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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CC1OC1=NC(=CS1)N1CC1 | OC1CC1Oc1nc(N2CC2)cs1 | false | CC1CC1CC1CCC(C2CC2)C1 | c1sc(OC2CC2)nc1N1CC1 | 198.247 | 49.3668 | 0.4751 | 5 | 1 | 23 | 45.36 |
CNCC1(CC1)C(O)CS(N)(=O)=O | CNCC1(C(O)CS(N)(=O)=O)CC1 | false | CCCC1(C(C)CC(C)(C)C)CC1 | C1CC1 | 208.283 | 49.5747 | -1.3646 | 4 | 3 | 29 | 92.42 |
CC1(CCN)CN1C1=NSC(=O)N1 | CC1(CCN)CN1c1nsc(=O)[nH]1 | false | CCCC1(C)CC1C1CCC(C)C1 | O=c1[nH]c(N2CC2)ns1 | 200.267 | 52.1571 | -0.2411 | 5 | 2 | 25 | 74.78 |
CS(=O)(=O)C12OCCC1CC2CO | CS(=O)(=O)C12OCCC1CC2CO | true | CCC1CC2CCCC12C(C)(C)C | C1CC2CCC2O1 | 206.263 | 46.8266 | -0.224 | 4 | 1 | 27 | 63.6 |
CN1C=CCC(C)(C1=O)S(O)(=O)=O | CN1C=CCC(C)(S(=O)(=O)O)C1=O | false | CC1CCCC(C)(C(C)(C)C)C1C | O=C1CCC=CN1 | 205.235 | 46.4806 | 0.0087 | 3 | 1 | 24 | 74.68 |
CC=CC12ONC(=S)NNC1C2C | CC=CC12ONC(=S)NNC1C2C | true | CCCC12CCC(C)CCC1C2C | S=C1NNC2CC2ON1 | 199.279 | 53.5871 | 0.2335 | 3 | 3 | 26 | 45.32 |
CC12CC1CC1CC1N2S(N)(=O)=O | CC12CC1CC1CC1N2S(N)(=O)=O | true | CC(C)(C)C1C2CC2CC2CC21C | C1C2CC2NC2CC12 | 202.279 | 47.9702 | 0.0627 | 2 | 1 | 27 | 63.4 |
C=CC12CN1C1CCOC2S1(=O)=O | C=CC12CN1C1CCOC2S1(=O)=O | true | CCC12CC1C1CCCC2C1(C)C | O=S1(=O)C2OCCC1N1CC21 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.38 |
CC=C1CCC(C1)C1=CC(Cl)=CO1 | CC=C1CCC(c2cc(Cl)co2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1CCC(c2ccco2)C1 | 196.677 | 54.067 | 4.1468 | 1 | 0 | 26 | 13.14 |
C=CC(=N)N1N2CC2C(=O)NC1=S | C=CC(=N)N1C(=S)NC(=O)C2CN21 | false | CCC(C)C1C(C)CC(C)C2CC21 | O=C1NC(=S)NN2CC12 | 196.235 | 50.9974 | -0.53443 | 4 | 2 | 21 | 59.2 |
CCC1CS(=O)(=O)C(=C)OC1C#N | C=C1OC(C#N)C(CC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)CC1CC | C=C1OCCCS1(=O)=O | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
OC1=C(OC2COC2)SC(C=C)=N1 | C=Cc1nc(O)c(OC2COC2)s1 | false | CCC1CC(C)C(CC2CCC2)C1 | c1ncc(OC2COC2)s1 | 199.231 | 49.1048 | 1.2693 | 5 | 1 | 22 | 51.58 |
CC1=NC(=N)C2CC(O)S(=O)(=O)N12 | CC1=NC(=N)C2CC(O)S(=O)(=O)N12 | true | CC1CC(C)C2C1CC(C)C2(C)C | N=C1N=CN2C1CCS2(=O)=O | 203.223 | 46.0063 | -0.88183 | 4 | 2 | 22 | 93.82 |
ON=C1C=CC(=O)NS(=O)(=O)C1=C | C=C1C(=NO)C=CC(=O)NS1(=O)=O | false | CCC1CCC(C)CC(C)(C)C1C | C=C1C(=N)C=CC(=O)NS1(=O)=O | 202.191 | 44.564 | -0.6539 | 5 | 2 | 19 | 95.83 |
CCNC1CC(=O)CCOS1(=O)=O | CCNC1CC(=O)CCOS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=C1CCOS(=O)(=O)CC1 | 207.251 | 46.5775 | -0.3687 | 5 | 1 | 26 | 72.47 |
OC1CCNC2=CSN=C2C#CC1 | OC1CC#Cc2nscc2NCC1 | false | CC1CCCC2CCCC2CCC1 | C1#Cc2nscc2NCCCC1 | 194.259 | 52.7225 | 1.0612 | 4 | 2 | 23 | 45.15 |
CNC1=NN(C(C)=C)C2=C1C=NS2 | C=C(C)n1nc(NC)c2cnsc21 | false | CCC1CC(C(C)C)C2CCCC12 | c1n[nH]c2sncc12 | 194.263 | 55.9557 | 2.0251 | 5 | 1 | 23 | 42.74 |
COC(C)C1OCC2OC1S2(=O)=O | COC(C)C1OCC2OC1S2(=O)=O | true | CCC(C)C1CCC2CC1C2(C)C | O=S1(=O)C2COCC1O2 | 208.235 | 43.7918 | -0.4827 | 5 | 0 | 25 | 61.83 |
OC1=CSC(=N1)C(=O)N(C=C)C=C | C=CN(C=C)C(=O)c1nc(O)cs1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cscn1 | 196.231 | 50.3423 | 1.5779 | 4 | 1 | 21 | 53.43 |
CC1CN(C)N=C1N1SC(=O)C=C1 | CC1CN(C)N=C1n1ccc(=O)s1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1ccn(C2=NNCC2)s1 | 197.263 | 53.206 | 0.6529 | 5 | 0 | 24 | 37.6 |
NC1CNN(C(N)=S)C(=O)C1C#C | C#CC1C(=O)N(C(N)=S)NCC1N | false | CCC1C(C)CCC(C(C)C)C1C | O=C1CCCNN1 | 198.251 | 51.9325 | -1.8465 | 4 | 3 | 23 | 84.38 |
CCCON=CN=C1SC=CN1C | CCCON=CN=c1sccn1C | false | CCCCCCCC1CCCC1C | N=c1[nH]ccs1 | 199.279 | 53.588 | 1.3572 | 4 | 0 | 26 | 38.88 |
CC(=N)N(C=C)C1COCS1(=O)=O | C=CN(C(C)=N)C1COCS1(=O)=O | false | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 204.251 | 48.9635 | 0.15767 | 4 | 1 | 25 | 70.46 |
O=C1COCCCS(=O)(=O)OC=C1 | O=C1C=COS(=O)(=O)CCCOC1 | false | CC1CCCCCC(C)(C)CCC1 | O=C1C=COS(=O)(=O)CCCOC1 | 206.219 | 44.4548 | -0.1641 | 5 | 0 | 23 | 69.67 |
C1OC=CC2OC2CC2=CSC1=C2 | C1=CC2OC2Cc2csc(c2)CO1 | false | C1CCC2CC2CC2CCC(C1)C2 | C1=CC2OC2Cc2csc(c2)CO1 | 194.255 | 50.613 | 2.1019 | 3 | 0 | 23 | 21.76 |
ClC1=CN2C3C4ON=CC3C4C2=C1 | Clc1cc2n(c1)C1C3C=NOC1C23 | false | CC1CC2C(C1)C1C3CCCC1C23 | C1=NOC2C3c4cccn4C2C13 | 194.621 | 48.075 | 1.7942 | 3 | 0 | 20 | 26.52 |
CC1C2C=C(CO)S(=O)(=O)C(=C)C12 | C=C1C2C(C)C2C=C(CO)S1(=O)=O | false | CCC1CC2C(C)C2C(C)C1(C)C | C=C1C2CC2C=CS1(=O)=O | 200.259 | 49.3726 | 0.6868 | 3 | 1 | 25 | 54.37 |
O=S1(=O)COC=CC23OC=CC2C13 | O=S1(=O)COC=CC23OC=CC2C31 | false | CC1(C)CCCCC23CCCC2C13 | O=S1(=O)COC=CC23OC=CC2C31 | 200.215 | 44.2458 | 0.1837 | 4 | 0 | 21 | 52.6 |
CC(=N)NC(=S)NS(=O)(=O)CC#C | C#CCS(=O)(=O)NC(=S)NC(C)=N | false | CCCC(C)(C)CC(C)CC(C)C | 219.291 | 54.8899 | -0.58933 | 4 | 3 | 22 | 82.05 | |
CC(C)COC1C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1OCC(C)C | false | CCC1CC(C)(C)C1CCC(C)C | O=S1(=O)CCN1 | 205.279 | 50.6185 | 0.4727 | 3 | 1 | 28 | 55.4 |
ClC1=CSC2=C1CNC(CC2)C#N | N#CC1CCc2scc(Cl)c2CN1 | false | CCC1CCC2CCC(C)C2CC1 | c1cc2c(s1)CCCNC2 | 212.705 | 53.8907 | 2.32948 | 3 | 1 | 22 | 35.82 |
CC1CN(C(=O)C1)C1=C(O)N=CS1 | CC1CC(=O)N(c2scnc2O)C1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1CCCN1c1cncs1 | 198.247 | 49.9128 | 1.2215 | 4 | 1 | 23 | 53.43 |
COCCN=CNC1=CSC(=O)N1 | COCCN=CNc1csc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 201.251 | 53.7974 | 0.523 | 4 | 2 | 24 | 66.48 |
CCNCC1=C(C)C2=C(CNC2)S1 | CCNCc1sc2c(c1C)CNC2 | false | CCCCC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 196.319 | 56.9804 | 1.76922 | 3 | 2 | 29 | 24.06 |
CNC12CC(O)C1N(C)C(=S)NC2 | CNC12CNC(=S)N(C)C1C(O)C2 | false | CCC12CCC(C)C(C)C1C(C)C2 | S=C1NCC2CCC2N1 | 201.295 | 54.5662 | -1.1023 | 3 | 3 | 28 | 47.53 |
CC1(CCN)CNC(=S)NC=NO1 | CC1(CCN)CNC(=S)NC=NO1 | true | CCCC1(C)CCCCC(C)CC1 | S=C1NC=NOCCN1 | 202.283 | 55.3898 | -0.4685 | 4 | 3 | 27 | 71.67 |
CNCC1=NC2=C(CN1O)SN=C2 | CNCC1=Nc2cnsc2CN1O | false | CCCC1CC2CCCC2CC1C | C1=Nc2cnsc2CN1 | 198.251 | 50.4652 | 0.5973 | 6 | 2 | 23 | 60.75 |
C=CCC1CCCC2=C(C1)N=NS2 | C=CCC1CCCc2snnc2C1 | false | CCCC1CCCC2CCCC2C1 | C1CCc2nnsc2CC1 | 194.303 | 54.855 | 2.6092 | 3 | 0 | 27 | 25.78 |
CC1C=NN(CCS1(=O)=O)C(C)=N | CC(=N)N1CCS(=O)(=O)C(C)C=N1 | false | CC(C)C1CCC(C)C(C)(C)CC1 | O=S1(=O)CC=NNCC1 | 203.267 | 51.8475 | 0.08827 | 4 | 1 | 26 | 73.59 |
CCN(NC1=CC=C(O)S1)C(N)=S | CCN(Nc1ccc(O)s1)C(N)=S | false | CCC(CC1CCC(C)C1)C(C)C | c1ccsc1 | 217.319 | 58.7719 | 1.3461 | 4 | 3 | 24 | 61.52 |
S=C1NCC2C(N1)C1C3CC(N3)C21 | S=C1NCC2C(N1)C1C3CC(N3)C21 | true | CC1CCC2C(C1)C1C3CC(C3)C21 | S=C1NCC2C(N1)C1C3CC(N3)C21 | 195.291 | 53.3231 | -0.561 | 2 | 3 | 26 | 36.09 |
CC=CC12CC1OS(=O)(=O)NNC2 | CC=CC12CNNS(=O)(=O)OC1C2 | false | CCCC12CCCC(C)(C)CC1C2 | O=S1(=O)NNCC2CC2O1 | 204.251 | 46.7952 | -0.3096 | 4 | 2 | 25 | 67.43 |
CC1=C2C(NCC(C)=C2C=C)=CS1 | C=CC1=C(C)CNc2csc(C)c21 | false | CCC1C(C)CCC2CCC(C)C21 | C1=Cc2cscc2NC1 | 191.299 | 60.3367 | 3.44152 | 2 | 1 | 26 | 12.03 |
CC1CC2CC(N2S1(=O)=O)C(C)=O | CC(=O)C1CC2CC(C)S(=O)(=O)N21 | false | CC(C)C1CC2CC(C)C(C)(C)C21 | O=S1(=O)CCC2CCN21 | 203.263 | 47.7118 | 0.1403 | 3 | 0 | 26 | 54.45 |
CC1(C=CCO)N(O)C(=S)NC1=O | CC1(C=CCO)C(=O)NC(=S)N1O | false | CCCCC1(C)C(C)CC(C)C1C | O=C1CNC(=S)N1 | 202.235 | 48.997 | -0.6005 | 4 | 3 | 23 | 72.8 |
CNC(=CC(O)=O)N1SC(=O)C=C1 | CNC(=CC(=O)O)n1ccc(=O)s1 | false | CCC(CC(C)C)C1CCC(C)C1 | O=c1cc[nH]s1 | 200.219 | 49.5475 | 0.0122 | 5 | 2 | 21 | 71.33 |
CC=CC(=O)C(=C)N1C=NSC1=O | C=C(C(=O)C=CC)n1cnsc1=O | false | CCCC(C)C(C)C1CCCC1C | O=c1[nH]cns1 | 196.231 | 51.525 | 0.9207 | 5 | 0 | 21 | 51.96 |
OC1=C2OS(=O)(=O)CC(=C)C2=CO1 | C=C1CS(=O)(=O)Oc2c1coc2O | false | CC1CC(C)(C)CC2C(C)CCC12 | C=C1CS(=O)(=O)Oc2cocc21 | 202.187 | 43.8216 | 0.7206 | 5 | 1 | 19 | 76.74 |
CC(CN)=CN1C=C(Cl)C(=C1)C#C | C#Cc1cn(C=C(C)CN)cc1Cl | false | CCC(C)CC1CC(C)C(CC)C1 | c1cc[nH]c1 | 194.665 | 56.3784 | 1.9423 | 2 | 1 | 24 | 30.95 |
CC=C1NC(=S)NC=C1C#CC=O | CC=C1NC(=S)NC=C1C#CC=O | true | CCCCC1CCC(C)CC1CC | C=C1C=CNC(=S)N1 | 192.243 | 54.5494 | 0.4541 | 2 | 2 | 21 | 41.13 |
CC1=CC(=O)S(=O)(=O)CN=C(N)C1 | CC1=CC(=O)S(=O)(=O)CN=C(N)C1 | true | CC1CCC(C)(C)C(C)CC(C)C1 | O=C1C=CCC=NCS1(=O)=O | 202.235 | 48.7902 | -0.4075 | 5 | 1 | 23 | 89.59 |
CC1CNS(=O)(=O)CN=C1N=CN | CC1CNS(=O)(=O)CN=C1N=CN | true | CCCC1CCC(C)(C)CCC1C | O=S1(=O)CN=CCCN1 | 204.255 | 51.0679 | -1.1015 | 4 | 2 | 25 | 96.91 |
CCS(=O)(=O)NN=CCC#CC=C | C=CC#CCC=NNS(=O)(=O)CC | false | CCCCCCCCC(C)(C)CC | 200.263 | 53.6785 | 0.491 | 3 | 1 | 25 | 58.53 | |
O=CC1C=CCC1OC1=NSC=N1 | O=CC1C=CCC1Oc1ncsn1 | false | CCC1CCCC1CC1CCCC1 | C1=CCC(Oc2ncsn2)C1 | 196.231 | 47.636 | 1.0605 | 5 | 0 | 21 | 52.08 |
NCC1=NSC(NC2CCC2O)=N1 | NCc1nsc(NC2CCC2O)n1 | false | CCC1CCC(CC2CCC2C)C1 | c1nsc(NC2CCC2)n1 | 200.267 | 50.4519 | -0.068 | 6 | 3 | 25 | 84.06 |
CC1CC2(N)C1C1(C)CN1S2(=O)=O | CC1CC2(N)C1C1(C)CN1S2(=O)=O | true | CC1CC2(C)C1C1(C)CC1C2(C)C | O=S1(=O)C2CCC2C2CN21 | 202.279 | 48.2202 | -0.2849 | 3 | 1 | 27 | 63.17 |
CC1=CSC2=C1C(C)=C(O2)N1CC1 | Cc1csc2oc(N3CC3)c(C)c12 | false | CC1CCC2CC(C3CC3)C(C)C12 | c1cc2cc(N3CC3)oc2s1 | 193.271 | 55.778 | 2.93114 | 3 | 0 | 24 | 16.15 |
CNC(=S)NCC1=C(N)SC(N)=C1 | CNC(=S)NCc1cc(N)sc1N | false | CCC(C)CCC1CC(C)CC1C | c1ccsc1 | 216.335 | 61.6412 | 0.5064 | 4 | 4 | 25 | 76.1 |
NC(=S)NC(C=C)C1=CNC(=O)S1 | C=CC(NC(N)=S)c1c[nH]c(=O)s1 | false | CCC(CC(C)C)C1CCC(C)C1 | O=c1[nH]ccs1 | 215.303 | 57.7988 | 0.4967 | 3 | 3 | 22 | 70.91 |
CC1NC(=S)NCC1(O)CN(C)C | CC1NC(=S)NCC1(O)CN(C)C | true | CC(C)CC1(C)CCC(C)CC1C | S=C1NCCCN1 | 203.311 | 56.7022 | -0.8547 | 3 | 3 | 30 | 47.53 |
CCC1(OC=CC1C#N)S(O)(=O)=O | CCC1(S(=O)(=O)O)OC=CC1C#N | false | CCC1CCCC1(CC)C(C)(C)C | C1=COCC1 | 203.219 | 43.8986 | 0.66418 | 4 | 1 | 22 | 87.39 |
CC1(C)C(CNS1(=O)=O)NCCO | CC1(C)C(NCCO)CNS1(=O)=O | false | CCCCC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 208.283 | 49.878 | -1.3515 | 4 | 3 | 29 | 78.43 |
CCN1CC2=C(N)SC=C2C1(C)C | CCN1Cc2c(csc2N)C1(C)C | false | CCC1CC2C(C)CCC2C1(C)C | c1scc2c1CNC2 | 196.319 | 57.8414 | 2.4009 | 3 | 1 | 29 | 29.26 |
COC1=CC(=O)C2=C1SC(N)=C2Cl | COC1=CC(=O)c2c1sc(N)c2Cl | false | CCC1CC(C)C2C(C)C(C)CC12 | O=C1C=Cc2sccc21 | 215.661 | 53.0579 | 2.1673 | 4 | 1 | 19 | 52.32 |
C#CCC1=NC2=NSC=C2C2CN12 | C#CCC1=Nc2nscc2C2CN12 | false | CCCC1CC2CCCC2C2CC12 | C1=Nc2nscc2C2CN12 | 189.243 | 52.106 | 1.5667 | 4 | 0 | 20 | 28.26 |
CC1COCC(=C)S(=O)(=O)S1(=O)=O | C=C1COCC(C)S(=O)(=O)S1(=O)=O | false | CC1CCCC(C)C(C)(C)C1(C)C | C=C1COCCS(=O)(=O)S1(=O)=O | 226.275 | 47.2606 | -0.3366 | 5 | 0 | 23 | 77.51 |
NCC(=C)C(N)(C=C)C1=CC=NS1 | C=CC(N)(C(=C)CN)c1ccns1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cnsc1 | 195.291 | 56.3708 | 0.998 | 4 | 2 | 26 | 64.93 |
ONS(=O)(=O)C1CC2(CON=C2)N1 | O=S(=O)(NO)C1CC2(C=NOC2)N1 | false | CCC(C)(C)C1CC2(CCCC2)C1 | C1=NOCC12CCN2 | 207.211 | 42.5577 | -1.6308 | 6 | 3 | 22 | 100.02 |
ON1SC(=O)C2=C1N1C3CC1C2C3 | O=c1sn(O)c2c1C1CC3CC1N23 | false | CC1CC(C)C2C1C1CC3CC1C32 | O=c1s[nH]c2c1C1CC3CC1N23 | 196.231 | 47.7935 | 0.5953 | 5 | 1 | 21 | 45.47 |
NC(=S)N(C=O)C(C#C)(C#N)C#N | C#CC(C#N)(C#N)N(C=O)C(N)=S | false | CCC(C(C)C)C(CC)(CC)CC | 192.203 | 47.4784 | -0.89244 | 4 | 1 | 17 | 93.91 | |
CNN1C=C(O)C2=C1SN=C2OC | CNn1cc(O)c2c(OC)nsc21 | false | CCC1CC(C)C2C(CC)CCC12 | c1cc2cnsc2[nH]1 | 199.235 | 51.1115 | 0.9853 | 6 | 2 | 22 | 59.31 |
C=CS(=O)(=O)C(=CC=CC#N)C#N | C=CS(=O)(=O)C(C#N)=CC=CC#N | false | CCCCCC(CC)C(C)(C)CC | 194.215 | 47.5658 | 1.03196 | 4 | 0 | 19 | 81.72 | |
NC1CC2(CC2)OS(=O)(=O)CC1N | NC1CC2(CC2)OS(=O)(=O)CC1N | true | CC1CC(C)(C)CC2(CC2)CC1C | O=S1(=O)CCCCC2(CC2)O1 | 206.267 | 47.4046 | -1.0763 | 5 | 2 | 27 | 95.41 |
OCC12C3CNC(CS1(=O)=O)C2O3 | O=S1(=O)CC2NCC3OC2C31CO | false | CCC12C3CCC(CC1(C)C)C2C3 | O=S1(=O)CC2NCC3OC2C31 | 205.235 | 44.0553 | -2.1149 | 5 | 2 | 24 | 75.63 |
OC(=O)S(=O)(=O)COC=CC1CC1 | O=C(O)S(=O)(=O)COC=CC1CC1 | false | CC(C)C(C)(C)CCCCC1CC1 | C1CC1 | 206.219 | 44.7606 | 0.977 | 4 | 1 | 23 | 80.67 |
CNC1=C(Cl)C(C=NO)=C(N1)C=C | C=Cc1[nH]c(NC)c(Cl)c1C=NO | false | CCCC1C(CC)CC(CC)C1C | c1cc[nH]c1 | 199.641 | 54.8209 | 2.1609 | 3 | 3 | 23 | 60.41 |
NC(CC#C)C1OC(=C)NS1(=O)=O | C#CCC(N)C1OC(=C)NS1(=O)=O | false | CCCC(C)C1CC(C)CC1(C)C | C=C1NS(=O)(=O)CO1 | 202.235 | 47.4939 | -0.9161 | 4 | 2 | 23 | 81.42 |
NC(CCS(O)(=O)=O)C1NCC=C1 | NC(CCS(=O)(=O)O)C1C=CCN1 | false | CC(CCC(C)(C)C)C1CCCC1 | C1=CCNC1 | 206.267 | 49.9387 | -0.8804 | 4 | 3 | 27 | 92.42 |
CCC=COS(=O)(=O)C=CCOC | CCC=COS(=O)(=O)C=CCOC | true | CCCCCC(C)(C)CCCCC | 206.263 | 50.4518 | 1.4166 | 4 | 0 | 27 | 52.6 | |
CCC(C)C(=NC)N(OC)C(N)=S | CCC(C)C(=NC)N(OC)C(N)=S | true | CCC(C)C(CC)C(CC)C(C)C | 203.311 | 58.4474 | 1.1678 | 3 | 1 | 30 | 50.85 | |
CC1NC2C1C(O)C1=C2C(=O)NS1 | CC1NC2c3c(s[nH]c3=O)C(O)C12 | false | CC1CC2C1C(C)C1CCC(C)C12 | O=c1[nH]sc2c1C1NCC1C2 | 198.247 | 48.7282 | 0.1324 | 4 | 3 | 23 | 65.12 |
CC(CN)C1=CCCN1S(C)(=O)=O | CC(CN)C1=CCCN1S(C)(=O)=O | true | CCC(C)C1CCCC1C(C)(C)C | C1=CNCC1 | 204.295 | 52.4682 | 0.1304 | 3 | 1 | 29 | 63.4 |
NC1=C(N)C(Cl)=C(C#C)C(O1)=NO | C#Cc1c(Cl)c(N)c(N)oc1=NO | false | CCC1CC(C)C(C)C(C)C1CC | N=c1cccco1 | 199.597 | 47.8273 | 0.3686 | 5 | 3 | 19 | 97.77 |
C=CC12CNNC(=S)N1CCC2=O | C=CC12CNNC(=S)N1CCC2=O | true | CCC12CCCC(C)C1CCC2C | O=C1CCN2C(=S)NNCC12 | 197.263 | 52.9944 | -0.4213 | 3 | 2 | 24 | 44.37 |
NNC(=S)N1CC2C=CC=C2C=N1 | NNC(=S)N1CC2C=CC=C2C=N1 | true | CCC(C)C1CCC2CCCC2C1 | C1=CC2CNN=CC2=C1 | 194.263 | 55.8321 | 0.1484 | 3 | 2 | 23 | 53.65 |
CC(C)(O)C(=CNC(N)=S)C(N)=O | CC(C)(O)C(=CNC(N)=S)C(N)=O | true | CC(C)CCC(C(C)C)C(C)(C)C | 203.267 | 53.4963 | -1.0403 | 3 | 4 | 26 | 101.37 | |
NC1(CCNCC1)C1=CC(=N)SN1 | N=c1cc(C2(N)CCNCC2)[nH]s1 | false | CC1CCC(C2(C)CCCCC2)C1 | N=c1cc(C2CCNCC2)[nH]s1 | 198.295 | 52.4935 | 0.09307 | 4 | 4 | 27 | 77.69 |
CN(CS(O)(=O)=O)C(=N)C1CCC1 | CN(CS(=O)(=O)O)C(=N)C1CCC1 | false | CC(CC(C)(C)C)C(C)C1CCC1 | C1CCC1 | 206.267 | 49.2463 | 0.54087 | 3 | 2 | 27 | 81.46 |
CC(C#C)C12CNS(=O)(=O)C1C2N | C#CC(C)C12CNS(=O)(=O)C1C2N | false | CCC(C)C12CCC(C)(C)C1C2C | O=S1(=O)NCC2CC21 | 200.263 | 49.1159 | -1.1154 | 3 | 2 | 25 | 72.19 |
CC1CC=C2N1C(=S)NCCC2=C | C=C1CCNC(=S)N2C1=CCC2C | false | CC1CCCC(C)C2C(C)CCC12 | C=C1CCNC(=S)N2CCC=C12 | 194.303 | 58.3587 | 1.7989 | 1 | 1 | 27 | 15.27 |
NC(=N)OC1=CC=C(Cl)C(Cl)=C1O | N=C(N)Oc1ccc(Cl)c(Cl)c1O | false | CC(C)CC1CCC(C)C(C)C1C | c1ccccc1 | 221.043 | 50.6689 | 1.97127 | 3 | 3 | 19 | 79.33 |
CCNC(CC1=CN=C(C)S1)C#N | CCNC(C#N)Cc1cnc(C)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 195.291 | 53.6327 | 1.4957 | 4 | 1 | 26 | 48.71 |
CC1NC2CC22C1=NN(C)S2(=O)=O | CC1NC2CC23C1=NN(C)S3(=O)=O | false | CC1CC2CC23C1CC(C)C3(C)C | O=S1(=O)NN=C2CNC3CC231 | 201.251 | 47.8515 | -0.8796 | 4 | 1 | 24 | 61.77 |
OC1C(=N)NC2CC12C1=NC=CS1 | N=C1NC2CC2(c2nccs2)C1O | false | CC1CC2CC2(C2CCCC2)C1C | N=C1CC2(c3nccs3)CC2N1 | 195.247 | 49.0662 | 0.09457 | 4 | 3 | 22 | 69 |
CC1C(=N)NN=C1CC1=CSC=N1 | CC1C(=N)NN=C1Cc1cscn1 | false | CC1CCC(CC2CCCC2)C1C | N=C1CC(Cc2cscn2)=NN1 | 194.263 | 53.2794 | 1.25817 | 4 | 2 | 23 | 61.13 |
ClC1=CN=CC=C1C1=NC=NC1=N | N=C1N=CN=C1c1ccncc1Cl | false | CC1CCCCC1C1CCCC1C | N=C1N=CN=C1c1ccncc1 | 192.609 | 52.0027 | 1.54327 | 3 | 1 | 18 | 61.46 |
N=C1NC=C(S1)C1(CC=NN1)C#N | N#CC1(c2c[nH]c(=N)s2)CC=NN1 | false | CCC1(C2CCC(C)C2)CCCC1 | N=c1[nH]cc(C2CC=NN2)s1 | 193.235 | 48.0601 | 0.25365 | 5 | 3 | 20 | 87.82 |
OC1(CN2CC2S(O)(=O)=O)CNC1 | O=S(=O)(O)C1CN1CC1(O)CNC1 | false | CC1(CC2CC2C(C)(C)C)CCC1 | C1NCC1CN1CC1 | 208.239 | 44.7291 | -2.1498 | 5 | 3 | 25 | 89.64 |
CC12CC1(NC(=S)NC(=O)O2)C=O | CC12CC1(C=O)NC(=S)NC(=O)O2 | false | CCC12CC(C)CC(C)CC1(C)C2 | O=C1NC(=S)NC2CC2O1 | 200.219 | 47.1674 | -0.2992 | 4 | 2 | 21 | 67.43 |
O=CNS(=O)(=O)C1CCCCCN1 | O=CNS(=O)(=O)C1CCCCCN1 | true | CCCC(C)(C)C1CCCCCC1 | C1CCCNCC1 | 206.267 | 48.3782 | -0.4481 | 4 | 2 | 27 | 75.27 |
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