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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CN)C2CNC(=S)N12 | CC1(CN)C2CNC(=S)N21 | false | CCC1(C)C2CCC(C)C21 | S=C1NCC2CN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CC1=CCOS(=O)(=O)OC1 | CC1=CCOS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)OCC=CCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
NC1C2OC2C2=C1SC=C2 | NC1c2sccc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)CC1OC21 | 153.206 | 38.8614 | 1.2014 | 3 | 1 | 17 | 38.55 |
CC1CNC2=C1OC(=O)S2 | CC1CNc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)NCC2 | 157.194 | 39.7597 | 1.2303 | 4 | 1 | 17 | 42.24 |
CC(C)C1=CC(=NS1)C#C | C#Cc1cc(C(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 151.234 | 44.138 | 2.2478 | 2 | 0 | 19 | 12.89 |
CC1(CN1)C1=C(Cl)C=NO1 | CC1(c2oncc2Cl)CN1 | false | CC1CCCC1C1(C)CC1 | c1cc(C2CN2)on1 | 158.588 | 36.8677 | 1.1464 | 3 | 1 | 17 | 47.97 |
CCC1=NSC(C)=C1C#C | C#Cc1c(CC)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
CC=CC1=CC=CC(Cl)=C1 | CC=Cc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 152.624 | 46.16 | 3.3731 | 0 | 0 | 19 | 0 |
NC1=NSC(N)=C1CCO | Nc1nsc(N)c1CCO | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.214 | 41.7286 | -0.1577 | 5 | 3 | 19 | 85.16 |
COC1=CN(C=C)C(=O)S1 | C=Cn1cc(OC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 157.194 | 41.518 | 1.0189 | 4 | 0 | 17 | 31.23 |
CC1=C(Cl)C2=C(NC=N2)N1 | Cc1[nH]c2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2nc[nH]c2[nH]1 | 155.588 | 40.1914 | 1.85282 | 1 | 2 | 16 | 44.47 |
C=CN1CCNCS1(=O)=O | C=CN1CCNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCN1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
CC1=CCCS(=O)(=O)C1O | CC1=CCCS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CN1CCNC2=C1N=CS2 | CN1CCNc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)NCCN2 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 28.16 |
CC12CC1(C)ONC(=S)N2 | CC12CC1(C)ONC(=S)N2 | true | CC1CCC2(C)CC2(C)C1 | S=C1NOC2CC2N1 | 158.226 | 41.3814 | 0.3168 | 2 | 2 | 20 | 33.29 |
NCC1ONC(=S)NC1=C | C=C1NC(=S)NOC1CN | false | CCC1CCC(C)CC1C | C=C1CONC(=S)N1 | 159.214 | 41.9368 | -0.7633 | 3 | 3 | 19 | 59.31 |
O=C1SN2NCCCC2=C1 | O=c1cc2n(s1)NCCC2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)NCCC2 | 156.21 | 41.1277 | 0.3995 | 4 | 1 | 18 | 34.03 |
CC(=C)N(O)C(=S)NN=C | C=NNC(=S)N(O)C(=C)C | false | CCCC(C)C(C)C(C)C | 159.214 | 43.7222 | 0.7013 | 3 | 2 | 19 | 47.86 | |
CC(C=C)N=C1NN=CS1 | C=CC(C)N=c1[nH]ncs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 155.226 | 41.6867 | 0.9464 | 3 | 1 | 19 | 41.04 |
CC(C)C1=C(SN=N1)C=C | C=Cc1snnc1C(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 154.238 | 44.089 | 2.3045 | 3 | 0 | 20 | 25.78 |
CCC(=C)OS(=O)(=O)C#C | C#CS(=O)(=O)OC(=C)CC | false | CCC(C)CC(C)(C)CC | 160.194 | 38.2688 | 0.8472 | 3 | 0 | 18 | 43.37 | |
CON(C)C(=S)NCCN | CON(C)C(=S)NCCN | true | CCCCC(C)C(C)CC | 163.246 | 44.4271 | -0.6872 | 3 | 2 | 23 | 50.52 | |
CC1=C2SC=CC2=C(C)O1 | Cc1oc(C)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cocc2s1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CC1=NSC2=C1C(=N)NC2 | Cc1nsc2c1C(=N)NC2 | false | CC1CCC2CCC(C)C12 | N=C1NCc2sncc21 | 153.21 | 40.5194 | 0.88009 | 3 | 2 | 17 | 48.77 |
CC1=CC(N)C2=C1N=CS2 | CC1=CC(N)c2scnc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2ncsc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC1=C(Cl)C2=C(N1)N=CS2 | Cc1[nH]c2ncsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 172.64 | 43.7177 | 2.58622 | 2 | 1 | 15 | 28.68 |
CC1=C(SN=N1)C(=C)C#N | C=C(C#N)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
CC=C1NC(=S)NCC1O | CC=C1NC(=S)NCC1O | true | CCC1CC(C)CCC1C | C=C1CCNC(=S)N1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
COCC1=CN=C(CO)S1 | COCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.7498 | 0.7818 | 4 | 1 | 19 | 42.35 |
C#CC1=COC2=NSN=C12 | C#Cc1coc2nsnc12 | false | CCC1CCC2CCCC12 | c1cc2nsnc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
C=C1CCOC(=O)S1(=O)=O | C=C1CCOC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CCOC(=O)S1(=O)=O | 162.166 | 34.0248 | 0.4552 | 4 | 0 | 16 | 60.44 |
C1C2CC3=C(NC12)SN=N3 | C1c2nnsc2NC2CC12 | false | C1CC2CC3CC3CC2C1 | C1c2nnsc2NC2CC12 | 153.21 | 39.1307 | 0.8946 | 4 | 1 | 17 | 37.81 |
CS(=O)(=O)C1(CC1)NN=C | C=NNC1(S(C)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CC1=NC2=CSC=C2NN1 | CC1=Nc2cscc2NN1 | false | CC1CCC2CCCC2C1 | C1=Nc2cscc2NN1 | 153.21 | 43.8464 | 1.7281 | 4 | 2 | 17 | 36.42 |
CNC1=C(N)N=C(CO)S1 | CNc1sc(CO)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 41.9959 | 0.2593 | 5 | 3 | 19 | 71.17 |
COC1=NSC(CCN)=C1 | COc1cc(CCN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 41.4244 | 0.6529 | 4 | 1 | 20 | 48.14 |
CCOC(C)(C)S(O)(=O)=O | CCOC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 168.214 | 37.2536 | 0.6468 | 3 | 1 | 22 | 63.6 | |
CC1CC2=C(SC=C12)C=C | C=Cc1scc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 150.246 | 46.529 | 3.0507 | 1 | 0 | 20 | 0 |
CC1OC1C1=CSN=C1C | Cc1nscc1C1OC1C | false | CC1CCCC1C1CC1C | c1nscc1C1CO1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
CC(C)=CC1=NC(=O)NS1 | CC(C)=Cc1nc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC1OCC2=NSC=C2O1 | CC1OCc2nscc2O1 | false | CC1CCC2CCCC2C1 | c1snc2c1OCOC2 | 157.194 | 36.993 | 1.3981 | 4 | 0 | 17 | 31.35 |
O=C(NC1=NSC=C1)C#C | C#CC(=O)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.178 | 39.5767 | 0.7148 | 3 | 1 | 14 | 41.99 |
C=C1C=NC2=CSC(=N)N12 | C=c1cnc2csc(=N)n12 | false | CC1CCC2CCC(C)C12 | C=c1cnc2csc(=N)n12 | 151.194 | 39.6637 | 0.00447 | 4 | 1 | 15 | 41.15 |
CN(C)C(=O)C1=CSN=C1 | CN(C)C(=O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.1315 | 0.8449 | 3 | 0 | 18 | 33.2 |
CC1=NSC2=NCC=CN12 | CC1=NSC2=NCC=CN12 | true | CC1CCC2CCCCC12 | C1=CN2C=NSC2=NC1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
NS(=O)(=O)C(=C)C1CCO1 | C=C(C1CCO1)S(N)(=O)=O | false | CC(C1CCC1)C(C)(C)C | C1COC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
O=CNC1C2NC(=S)NC12 | O=CNC1C2NC(=S)NC12 | true | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 157.198 | 39.4331 | -1.6705 | 2 | 3 | 17 | 53.16 |
ON=C1NCC2=C1SC=N2 | ON=C1NCc2ncsc21 | false | CCC1CCC2CCCC12 | N=C1NCc2ncsc21 | 155.182 | 37.2772 | 0.3821 | 4 | 2 | 15 | 57.51 |
CN1C=C(SC1=O)[N+]([O-])=O | Cn1cc([N+](=O)[O-])sc1=O | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 160.154 | 36.2144 | 0.355 | 5 | 0 | 14 | 65.14 |
NC(=N)C(O)C1=CSC=N1 | N=C(N)C(O)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.9879 | 0.11247 | 4 | 3 | 17 | 82.99 |
O=S(=O)(C#CC#N)C1CN1 | N#CC#CS(=O)(=O)C1CN1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 156.166 | 34.0995 | -1.18502 | 4 | 1 | 14 | 79.87 |
CC=CC1=NNC(=S)NO1 | CC=CC1=NNC(=S)NO1 | true | CCCC1CCC(C)CC1 | S=C1NN=CON1 | 157.198 | 42.2034 | 0.2853 | 3 | 2 | 17 | 45.65 |
CCS(=O)(=O)OC=NNC | CCS(=O)(=O)OC=NNC | true | CCCCCC(C)(C)CC | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
COCC(N)C1=NC=CS1 | COCC(N)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
CC1=C2C(CO)NC2=CS1 | Cc1scc2c1C(CO)N2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 155.222 | 42.5055 | 1.51542 | 3 | 2 | 19 | 32.26 |
NN(CC#C)C(=S)N1CC1 | C#CCN(N)C(=S)N1CC1 | false | CCCC(C)C(C)C1CC1 | C1CN1 | 155.226 | 43.8974 | -0.6042 | 2 | 1 | 19 | 32.27 |
CC=C(C)C1=C(N)C=CS1 | CC=C(C)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
N=C1NC(=O)C2=CSC=C12 | N=C1NC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | N=C1NC(=O)c2cscc21 | 152.178 | 38.6139 | 0.81687 | 3 | 2 | 14 | 52.95 |
CC1NC(C)(C=O)S1(=O)=O | CC1NC(C)(C=O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CNC1 | 163.198 | 35.9865 | -0.7345 | 4 | 1 | 19 | 63.24 |
CC(=C)C1=CSC(N)=C1Cl | C=C(C)c1csc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
CC1NC(=S)NCC1=NO | CC1NC(=S)NCC1=NO | true | CCC1CCC(C)CC1C | N=C1CNC(=S)NC1 | 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
CCC1CNC2=NSN=C12 | CCC1CNc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2N1 | 155.226 | 41.4307 | 1.4572 | 4 | 1 | 19 | 37.81 |
CCC(=CC)C1=NSN=N1 | CC=C(CC)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 155.226 | 41.646 | 1.7464 | 4 | 0 | 19 | 38.67 |
CC1=C(N2CC2)C(Cl)=CO1 | Cc1occ(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)co1 | 157.6 | 40.668 | 2.06142 | 2 | 0 | 18 | 16.15 |
CN1N=NC(C)=C(Cl)C1=O | Cc1nnn(C)c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1ccnn[nH]1 | 159.576 | 37.02 | 0.13712 | 4 | 0 | 16 | 47.78 |
CN1N2CC2C(=O)S1(=O)=O | CN1N2CC2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=C1C2CN2NS1(=O)=O | 162.17 | 32.1838 | -1.6126 | 4 | 0 | 16 | 57.46 |
CN1SC(=O)C2=C1NC=N2 | Cn1sc(=O)c2nc[nH]c21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2[nH]cnc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
COCC(C)C1=CSN=N1 | COCC(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 158.226 | 40.2 | 1.288 | 4 | 0 | 20 | 35.01 |
OS(=O)(=O)C(=O)C(=C)C#C | C#CC(=C)C(=O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 160.15 | 34.5286 | -0.4098 | 3 | 1 | 14 | 71.44 | |
CCCC1=CNC(S1)=NN | CCCc1c[nH]c(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.4151 | 0.8031 | 3 | 2 | 21 | 54.17 |
CC=CC1=C(N)SC(N)=N1 | CC=Cc1nc(N)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 155.226 | 45.6468 | 1.3406 | 4 | 2 | 19 | 64.93 |
CC1=C(CC#N)C=C(N)S1 | Cc1sc(N)cc1CC#N | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
C1COC2=CSN=C2OC1 | c1snc2c1OCCCO2 | false | C1CCC2CCCC2CC1 | c1snc2c1OCCCO2 | 157.194 | 37.721 | 1.3044 | 4 | 0 | 17 | 31.35 |
CC1=CC=NC(CO)=C1Cl | Cc1ccnc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
CNC(CO)S(=O)(=O)C#C | C#CS(=O)(=O)C(CO)NC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.6863 | -1.4703 | 4 | 2 | 19 | 66.4 | |
NC1COC2=C1SC(N)=C2 | Nc1cc2c(s1)C(N)CO2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 156.21 | 41.1548 | 0.7225 | 4 | 2 | 18 | 61.27 |
CNC1=C2COC2=C(N)S1 | CNc1sc(N)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 156.21 | 42.6101 | 1.2644 | 4 | 2 | 18 | 47.28 |
NCC(O)CCNC(N)=S | NCC(O)CCNC(N)=S | true | CCC(C)CCCC(C)C | 163.246 | 44.4663 | -1.4707 | 3 | 4 | 23 | 84.3 | |
NCC1=C(N)CNS1(=O)=O | NCC1=C(N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 163.202 | 37.1903 | -1.9516 | 4 | 3 | 19 | 98.21 |
CC(C)(C=C)C1=NC=NS1 | C=CC(C)(C)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.132 | 2.0017 | 3 | 0 | 20 | 25.78 |
CNC1=NC(C=O)=C(C)S1 | CNc1nc(C=O)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 41.7852 | 1.30572 | 4 | 1 | 18 | 41.99 |
ClC1=CC=C(C#C)C(Cl)=C1 | C#Cc1ccc(Cl)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 171.026 | 44.397 | 2.9747 | 0 | 0 | 14 | 0 |
NC(=N)OCC1=NC=CS1 | N=C(N)OCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 38.8171 | 0.55317 | 4 | 2 | 17 | 71.99 |
CC12CN1C(=S)N(O)C2=C | C=C1N(O)C(=S)N2CC12C | false | CC1C(C)C2CC2(C)C1C | C=C1NC(=S)N2CC12 | 156.21 | 40.4745 | 0.5641 | 2 | 1 | 18 | 26.48 |
CC1=NS(=O)(=O)N(N)C1=C | C=C1C(C)=NS(=O)(=O)N1N | false | CC1CC(C)(C)C(C)C1C | C=C1C=NS(=O)(=O)N1 | 161.186 | 37.1952 | -0.6049 | 3 | 1 | 17 | 75.76 |
CC(O)C(=C)CS(N)(=O)=O | C=C(CS(N)(=O)=O)C(C)O | false | CC(C)C(C)CC(C)(C)C | 165.214 | 38.795 | -0.7881 | 3 | 2 | 21 | 80.39 | |
CN1OS(=O)(=O)CN=C1C | CC1=NCS(=O)(=O)ON1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)CN=CNO1 | 164.186 | 35.7438 | -0.4309 | 5 | 0 | 18 | 58.97 |
CN(O)C(=S)N1CCN=C1 | CN(O)C(=S)N1C=NCC1 | false | CC(C)C(C)C1CCCC1 | C1=NCCN1 | 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 39.07 |
CC12CC1NC(=S)N1CC21 | CC12CC1NC(=S)N1CC12 | false | CC1CC2CC2(C)C2CC12 | S=C1NC2CC2C2CN12 | 154.238 | 42.7397 | 0.3373 | 1 | 1 | 20 | 15.04 |
CS(=O)(=O)C(=O)C1CCO1 | CS(=O)(=O)C(=O)C1CCO1 | true | CC(C1CCC1)C(C)(C)C | C1COC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CC=C1CNS(=O)(=O)C1=O | CC=C1CNS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | C=C1CNS(=O)(=O)C1=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CCC=CS(=O)(=O)C(C)O | CCC=CS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
NCCN1CC(=C)NC1=S | C=C1CN(CCN)C(=S)N1 | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
NC1=CSC(CC#C)=C1Cl | C#CCc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 171.652 | 46.2784 | 2.1594 | 2 | 1 | 16 | 26.02 |
CCOC(OC)S(C)(=O)=O | CCOC(OC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.214 | 37.2668 | -0.0025 | 4 | 0 | 22 | 52.6 | |
CC=CC1CN(C)S1(=O)=O | CC=CC1CN(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
CNC(=O)C1=CC(C)=CS1 | CNC(=O)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 42.4462 | 1.41612 | 2 | 1 | 19 | 29.1 |
ClC1=CN2NC=NC2=C1Cl | Clc1cn2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2nc[nH]n2c1 | 176.006 | 39.5627 | 1.9692 | 2 | 1 | 13 | 33.09 |
CNN1C=CC(O)S1(=O)=O | CNN1C=CC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.9653 | -1.4017 | 4 | 2 | 18 | 69.64 |
NCCC1CC1S(O)(=O)=O | NCCC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
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